3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol

C26H22ClF8NO2 — CID 158061886

IUPAC3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol
SMILESCCc1cc(Oc2cccc(CC(O)(NCc3cccc(C(F)(F)C(F)(F)F)c3)C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C26H22ClF8NO2/c1-2-18-13-21(9-10-22(18)27)38-20-8-4-5-16(12-20)14-23(37,25(30,31)32)36-15-17-6-3-7-19(11-17)24(28,29)26(33,34)35/h3-13,36-37H,2,14-15H2,1H3
InChIKeyFKTDRABSSUYFAR-UHFFFAOYSA-N
MW567.90 g/mol
LogP7.93
Rot. Bonds9

About 3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol

3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol (PubChem CID 158061886) has the molecular formula C26H22ClF8NO2 and a molecular weight of 567.90 g/mol. Its IUPAC name is 3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol
PubChem CID158061886
Molecular FormulaC26H22ClF8NO2
Molecular Weight567.90 g/mol
Exact Mass567.12
IUPAC Name3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol
SMILESCCc1cc(Oc2cccc(CC(O)(NCc3cccc(C(F)(F)C(F)(F)F)c3)C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C26H22ClF8NO2/c1-2-18-13-21(9-10-22(18)27)38-20-8-4-5-16(12-20)14-23(37,25(30,31)32)36-15-17-6-3-7-19(11-17)24(28,29)26(33,34)35/h3-13,36-37H,2,14-15H2,1H3
InChIKeyFKTDRABSSUYFAR-UHFFFAOYSA-N
XLogP7.93
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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
3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
CID 142665640
3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 157156361
3-(4-chloro-3-ethylphenoxy)aniline
CID 11021230
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline
CID 141060077
4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane
CID 158022297
1-[3-(4-chloro-3-ethylphenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 106531241
[2-chloro-4-(3-ethylphenoxy)phenyl]methanol
CID 114064321
N-[[3-(3,4-dichlorophenoxy)phenyl]methyl]propan-2-amine
CID 63944292
3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline
CID 141060105
(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
2-chloro-1-(chloromethyl)-4-(3-ethylphenoxy)benzene
CID 114064490

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol?
The IUPAC name of 3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol (CID 158061886) is 3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol.
What is the SMILES notation for 3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol?
The canonical SMILES for 3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol is CCc1cc(Oc2cccc(CC(O)(NCc3cccc(C(F)(F)C(F)(F)F)c3)C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol?
The InChIKey is FKTDRABSSUYFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF8NO2/c1-2-18-13-21(9-10-22(18)27)38-20-8-4-5-16(12-20)14-23(37,25(30,31)32)36-15-17-6-3-7-19(11-17)24(28,29)26(33,34)35/h3-13,36-37H,2,14-15H2,1H3.
What are the key properties of 3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol?
3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol has a molecular weight of 567.90 g/mol, XLogP of 7.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 158061886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).