(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol

C19H16Cl2F6O2 — CID 18392753

IUPAC(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol
SMILESOCC[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2F6O2/c20-16-2-1-12(7-17(16)21)13(3-4-28)10-29-9-11-5-14(18(22,23)24)8-15(6-11)19(25,26)27/h1-2,5-8,13,28H,3-4,9-10H2/t13-/m1/s1
InChIKeyDBPAHRNPNONPMM-CYBMUJFWSA-N
MW461.23 g/mol
LogP6.71
Rot. Bonds7

About (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol

(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol (PubChem CID 18392753) has the molecular formula C19H16Cl2F6O2 and a molecular weight of 461.23 g/mol. Its IUPAC name is (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol.

Molecular Properties

Compound Name(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol
PubChem CID18392753
Molecular FormulaC19H16Cl2F6O2
Molecular Weight461.23 g/mol
Exact Mass460.04
IUPAC Name(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol
SMILESOCC[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2F6O2/c20-16-2-1-12(7-17(16)21)13(3-4-28)10-29-9-11-5-14(18(22,23)24)8-15(6-11)19(25,26)27/h1-2,5-8,13,28H,3-4,9-10H2/t13-/m1/s1
InChIKeyDBPAHRNPNONPMM-CYBMUJFWSA-N
XLogP6.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.23
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol with MolForge

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Related Compounds

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
CID 87305491
3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 10824416
(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 20794252
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-2,6-dichloropyridine-3-carboxamide
CID 87306390
[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid
CID 87304832
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide
CID 87305174
3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide
CID 140979180
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpiperidine-4-carboxamide
CID 87305620
tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 22859116
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-chlorophenyl)ethanone
CID 22960642
3-(3,4-dichlorophenyl)-4-(1H-imidazol-2-yl)butan-1-ol
CID 70281627
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea
CID 23567438

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol?
The IUPAC name of (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol (CID 18392753) is (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol.
What is the SMILES notation for (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol?
The canonical SMILES for (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol is OCC[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol?
The InChIKey is DBPAHRNPNONPMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16Cl2F6O2/c20-16-2-1-12(7-17(16)21)13(3-4-28)10-29-9-11-5-14(18(22,23)24)8-15(6-11)19(25,26)27/h1-2,5-8,13,28H,3-4,9-10H2/t13-/m1/s1.
What are the key properties of (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol?
(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol has a molecular weight of 461.23 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol is sourced from PubChem (CID 18392753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).