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

C20H17Cl2FN2O — CID 46892799

IUPAC(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol
SMILESCc1cc(-c2cncc(F)c2)ccc1[C@@H](O)[C@@H](N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2FN2O/c1-11-6-12(14-7-15(23)10-25-9-14)2-4-16(11)20(26)19(24)13-3-5-17(21)18(22)8-13/h2-10,19-20,26H,24H2,1H3/t19-,20+/m0/s1
InChIKeyTUPAVDZNQOVWFC-VQTJNVASSA-N
MW391.27 g/mol
LogP5.24
Rot. Bonds4

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

(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol (PubChem CID 46892799) has the molecular formula C20H17Cl2FN2O and a molecular weight of 391.27 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol
PubChem CID46892799
Molecular FormulaC20H17Cl2FN2O
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol
SMILESCc1cc(-c2cncc(F)c2)ccc1[C@@H](O)[C@@H](N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2FN2O/c1-11-6-12(14-7-15(23)10-25-9-14)2-4-16(11)20(26)19(24)13-3-5-17(21)18(22)8-13/h2-10,19-20,26H,24H2,1H3/t19-,20+/m0/s1
InChIKeyTUPAVDZNQOVWFC-VQTJNVASSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol?
The IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol (CID 46892799) is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol.
What is the SMILES notation for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol?
The canonical SMILES for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol is Cc1cc(-c2cncc(F)c2)ccc1[C@@H](O)[C@@H](N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol?
The InChIKey is TUPAVDZNQOVWFC-VQTJNVASSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O/c1-11-6-12(14-7-15(23)10-25-9-14)2-4-16(11)20(26)19(24)13-3-5-17(21)18(22)8-13/h2-10,19-20,26H,24H2,1H3/t19-,20+/m0/s1.
What are the key properties of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol?
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-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 (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-2-methylphenyl]ethanol is sourced from PubChem (CID 46892799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).