(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol

C20H17Cl2FN2O — CID 46893169

IUPAC(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol
SMILESCc1cc([C@H](O)[C@H](N)c2ccc(Cl)c(Cl)c2)ccc1-c1cncc(F)c1
InChIInChI=1S/C20H17Cl2FN2O/c1-11-6-13(2-4-16(11)14-7-15(23)10-25-9-14)20(26)19(24)12-3-5-17(21)18(22)8-12/h2-10,19-20,26H,24H2,1H3/t19-,20+/m1/s1
InChIKeyISTPTSJKLIFJJN-UXHICEINSA-N
MW391.27 g/mol
LogP5.24
Rot. Bonds4

About (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol

(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol (PubChem CID 46893169) has the molecular formula C20H17Cl2FN2O and a molecular weight of 391.27 g/mol. Its IUPAC name is (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol.

Molecular Properties

Compound Name(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol
PubChem CID46893169
Molecular FormulaC20H17Cl2FN2O
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol
SMILESCc1cc([C@H](O)[C@H](N)c2ccc(Cl)c(Cl)c2)ccc1-c1cncc(F)c1
InChIInChI=1S/C20H17Cl2FN2O/c1-11-6-13(2-4-16(11)14-7-15(23)10-25-9-14)20(26)19(24)12-3-5-17(21)18(22)8-12/h2-10,19-20,26H,24H2,1H3/t19-,20+/m1/s1
InChIKeyISTPTSJKLIFJJN-UXHICEINSA-N
XLogP5.24
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.27
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-(4-trimethylsilylphenyl)ethanol
CID 46892022
2-amino-2-(3,4-dichlorophenyl)-1-[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]ethanone
CID 141273343
(1S,2R)-2-amino-1-(3,4-dichlorophenyl)propan-1-ol
CID 28743731
2-amino-1-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)ethanol
CID 123991915
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride
CID 162309530
1-(3,4-dichlorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 81492170
(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 46892159
1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
CID 103456454
(3,4-dimethylphenyl)-(5-fluoro-3-pyridinyl)methanol
CID 63893392
3-amino-2-(3,4-dichlorophenyl)-1-(3,4-dimethylphenyl)propan-1-ol
CID 65190424
4-chloro-2-(5-fluoro-3-pyridinyl)aniline
CID 81275393
2,5-dichloro-4-(5-fluoro-3-pyridinyl)phenol
CID 107663314

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol?
The IUPAC name of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol (CID 46893169) is (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol.
What is the SMILES notation for (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol?
The canonical SMILES for (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol is Cc1cc([C@H](O)[C@H](N)c2ccc(Cl)c(Cl)c2)ccc1-c1cncc(F)c1.
What is the InChIKey of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol?
The InChIKey is ISTPTSJKLIFJJN-UXHICEINSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O/c1-11-6-13(2-4-16(11)14-7-15(23)10-25-9-14)20(26)19(24)12-3-5-17(21)18(22)8-12/h2-10,19-20,26H,24H2,1H3/t19-,20+/m1/s1.
What are the key properties of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol?
(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol has a molecular weight of 391.27 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methylphenyl]ethanol is sourced from PubChem (CID 46893169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).