2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol

C17H17ClF3NO2 — CID 154858039

IUPAC2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol
SMILESOc1cccc(CNC(Cc2ccccc2)C(O)C(F)(F)F)c1Cl
InChIInChI=1S/C17H17ClF3NO2/c18-15-12(7-4-8-14(15)23)10-22-13(16(24)17(19,20)21)9-11-5-2-1-3-6-11/h1-8,13,16,22-24H,9-10H2
InChIKeyYSVIBCGQCAWFDS-UHFFFAOYSA-N
MW359.78 g/mol
LogP3.67
Rot. Bonds6

About 2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol

2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol (PubChem CID 154858039) has the molecular formula C17H17ClF3NO2 and a molecular weight of 359.78 g/mol. Its IUPAC name is 2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol
PubChem CID154858039
Molecular FormulaC17H17ClF3NO2
Molecular Weight359.78 g/mol
Exact Mass359.09
IUPAC Name2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol
SMILESOc1cccc(CNC(Cc2ccccc2)C(O)C(F)(F)F)c1Cl
InChIInChI=1S/C17H17ClF3NO2/c18-15-12(7-4-8-14(15)23)10-22-13(16(24)17(19,20)21)9-11-5-2-1-3-6-11/h1-8,13,16,22-24H,9-10H2
InChIKeyYSVIBCGQCAWFDS-UHFFFAOYSA-N
XLogP3.67
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-5-phenylpentan-2-ol
CID 10591998
2-chloro-3-[(2,6-dimethylheptan-4-ylamino)methyl]phenol
CID 154877800
(2R,3R)-3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol
CID 28820182
(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 10685271
(2R,3S)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 15364761
2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol
CID 115907196
(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703
3-(2-amino-3-hydroxypropyl)-2-chlorophenol
CID 131148303
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
4-(benzylamino)-3-hydroxy-5-phenylpentan-2-one
CID 18716186
benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
CID 10179685
N-[(3-chlorophenyl)methyl]-2,2,2-trifluoro-1-phenylethanamine
CID 62046972

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol?
The IUPAC name of 2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol (CID 154858039) is 2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol is Oc1cccc(CNC(Cc2ccccc2)C(O)C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol?
The InChIKey is YSVIBCGQCAWFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO2/c18-15-12(7-4-8-14(15)23)10-22-13(16(24)17(19,20)21)9-11-5-2-1-3-6-11/h1-8,13,16,22-24H,9-10H2.
What are the key properties of 2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol?
2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol has a molecular weight of 359.78 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 154858039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).