3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol

C63H72Cl7F2N7O4S — CID 161410131

IUPAC3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol
SMILESCC(C)Nc1cc(CO)c(Cl)cc1Cl.CC(C)Nc1ccc(Cl)c(Cl)c1F.CC(C)Nc1ccc(OCc2cccc(F)c2)c(Cl)c1.CC(C)Nc1ccc(OCc2ccccn2)c(Cl)c1.CC(C)Nc1ccc(OCc2nccs2)c(Cl)c1
InChIInChI=1S/C16H17ClFNO.C15H17ClN2O.C13H15ClN2OS.C10H13Cl2NO.C9H10Cl2FN/c1-11(2)19-14-6-7-16(15(17)9-14)20-10-12-4-3-5-13(18)8-12;1-11(2)18-12-6-7-15(14(16)9-12)19-10-13-5-3-4-8-17-13;1-9(2)16-10-3-4-12(11(14)7-10)17-8-13-15-5-6-18-13;1-6(2)13-10-3-7(5-14)8(11)4-9(10)12;1-5(2)13-7-4-3-6(10)8(11)9(7)12/h3-9,11,19H,10H2,1-2H3;3-9,11,18H,10H2,1-2H3;3-7,9,16H,8H2,1-2H3;3-4,6,13-14H,5H2,1-2H3;3-5,13H,1-2H3
InChIKeyVVIWLNWINFOOCH-UHFFFAOYSA-N
MW1309.55 g/mol
LogP20.47
Rot. Bonds20

About 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol

3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol (PubChem CID 161410131) has the molecular formula C63H72Cl7F2N7O4S and a molecular weight of 1309.55 g/mol. Its IUPAC name is 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol.

Molecular Properties

Compound Name3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol
PubChem CID161410131
Molecular FormulaC63H72Cl7F2N7O4S
Molecular Weight1309.55 g/mol
Exact Mass1305.32
IUPAC Name3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol
SMILESCC(C)Nc1cc(CO)c(Cl)cc1Cl.CC(C)Nc1ccc(Cl)c(Cl)c1F.CC(C)Nc1ccc(OCc2cccc(F)c2)c(Cl)c1.CC(C)Nc1ccc(OCc2ccccn2)c(Cl)c1.CC(C)Nc1ccc(OCc2nccs2)c(Cl)c1
InChIInChI=1S/C16H17ClFNO.C15H17ClN2O.C13H15ClN2OS.C10H13Cl2NO.C9H10Cl2FN/c1-11(2)19-14-6-7-16(15(17)9-14)20-10-12-4-3-5-13(18)8-12;1-11(2)18-12-6-7-15(14(16)9-12)19-10-13-5-3-4-8-17-13;1-9(2)16-10-3-4-12(11(14)7-10)17-8-13-15-5-6-18-13;1-6(2)13-10-3-7(5-14)8(11)4-9(10)12;1-5(2)13-7-4-3-6(10)8(11)9(7)12/h3-9,11,19H,10H2,1-2H3;3-9,11,18H,10H2,1-2H3;3-7,9,16H,8H2,1-2H3;3-4,6,13-14H,5H2,1-2H3;3-5,13H,1-2H3
InChIKeyVVIWLNWINFOOCH-UHFFFAOYSA-N
XLogP20.47
TPSA133.85 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001309.55
LogP ≤ 520.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol with MolForge

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-fluoroquinazolin-4-amine
CID 141145307
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 22017766
(2R)-N-(3-chlorophenyl)-2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]propanamide
CID 52783528
[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]methanol;[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]methanol;N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;2-[(4S)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;[2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 160563901
2-acetamido-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-methylbutanamide
CID 86857583
5-acetamido-2-[(3-fluorophenyl)methoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 141216526
4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline
CID 155469561
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol
CID 10151977
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 175816662
2-[(2-chloro-4-propan-2-yloxyphenoxy)methyl]pyridine
CID 137421499
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-methoxyacetamide
CID 33064342

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol?
The IUPAC name of 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol (CID 161410131) is 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol.
What is the SMILES notation for 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol?
The canonical SMILES for 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol is CC(C)Nc1cc(CO)c(Cl)cc1Cl.CC(C)Nc1ccc(Cl)c(Cl)c1F.CC(C)Nc1ccc(OCc2cccc(F)c2)c(Cl)c1.CC(C)Nc1ccc(OCc2ccccn2)c(Cl)c1.CC(C)Nc1ccc(OCc2nccs2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol?
The InChIKey is VVIWLNWINFOOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO.C15H17ClN2O.C13H15ClN2OS.C10H13Cl2NO.C9H10Cl2FN/c1-11(2)19-14-6-7-16(15(17)9-14)20-10-12-4-3-5-13(18)8-12;1-11(2)18-12-6-7-15(14(16)9-12)19-10-13-5-3-4-8-17-13;1-9(2)16-10-3-4-12(11(14)7-10)17-8-13-15-5-6-18-13;1-6(2)13-10-3-7(5-14)8(11)4-9(10)12;1-5(2)13-7-4-3-6(10)8(11)9(7)12/h3-9,11,19H,10H2,1-2H3;3-9,11,18H,10H2,1-2H3;3-7,9,16H,8H2,1-2H3;3-4,6,13-14H,5H2,1-2H3;3-5,13H,1-2H3.
What are the key properties of 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol?
3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol has a molecular weight of 1309.55 g/mol, XLogP of 20.47, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline;3-chloro-N-propan-2-yl-4-(pyridin-2-ylmethoxy)aniline;3-chloro-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxy)aniline;3,4-dichloro-2-fluoro-N-propan-2-ylaniline;[2,4-dichloro-5-(propan-2-ylamino)phenyl]methanol is sourced from PubChem (CID 161410131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).