(2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

C26H23ClF7NO3 — CID 11978779

IUPAC(2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc(Oc2cccc(C(NC[C@@H](O)C(F)(F)F)c3cccc(OC(F)(F)C(F)F)c3)c2)ccc1Cl
InChIInChI=1S/C26H23ClF7NO3/c1-2-15-11-19(9-10-21(15)27)37-18-7-3-5-16(12-18)23(35-14-22(36)25(30,31)32)17-6-4-8-20(13-17)38-26(33,34)24(28)29/h3-13,22-24,35-36H,2,14H2,1H3/t22-,23?/m1/s1
InChIKeyZVEYWFHPFIWECT-WTQRLHSKSA-N
MW565.91 g/mol
LogP7.53
Rot. Bonds11

About (2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 11978779) has the molecular formula C26H23ClF7NO3 and a molecular weight of 565.91 g/mol. Its IUPAC name is (2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID11978779
Molecular FormulaC26H23ClF7NO3
Molecular Weight565.91 g/mol
Exact Mass565.13
IUPAC Name(2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc(Oc2cccc(C(NC[C@@H](O)C(F)(F)F)c3cccc(OC(F)(F)C(F)F)c3)c2)ccc1Cl
InChIInChI=1S/C26H23ClF7NO3/c1-2-15-11-19(9-10-21(15)27)37-18-7-3-5-16(12-18)23(35-14-22(36)25(30,31)32)17-6-4-8-20(13-17)38-26(33,34)24(28)29/h3-13,22-24,35-36H,2,14H2,1H3/t22-,23?/m1/s1
InChIKeyZVEYWFHPFIWECT-WTQRLHSKSA-N
XLogP7.53
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.91
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol
CID 18507176
(2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87969190
3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 10208763
3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
CID 22261550
3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87873792
3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 69343482
1,1,1-trifluoro-3-[[(3-phenoxyphenyl)-[3-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]propan-2-ol
CID 87792580
3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol
CID 87960589
(2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 11635494
5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline
CID 59009870
3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
CID 131723484
1,1,1-trifluoro-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]-[3-(3-methylphenoxy)phenyl]methyl]amino]propan-2-ol
CID 87991264

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 11978779) is (2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is CCc1cc(Oc2cccc(C(NC[C@@H](O)C(F)(F)F)c3cccc(OC(F)(F)C(F)F)c3)c2)ccc1Cl.
What is the InChIKey of (2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZVEYWFHPFIWECT-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H23ClF7NO3/c1-2-15-11-19(9-10-21(15)27)37-18-7-3-5-16(12-18)23(35-14-22(36)25(30,31)32)17-6-4-8-20(13-17)38-26(33,34)24(28)29/h3-13,22-24,35-36H,2,14H2,1H3/t22-,23?/m1/s1.
What are the key properties of (2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 565.91 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 11978779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).