(2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C20H21ClF4O2 — CID 11567630

IUPAC(2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H21ClF4O2/c1-18(2,16-10-15(22)8-9-17(16)27-3)12-19(26,20(23,24)25)11-13-4-6-14(21)7-5-13/h4-10,26H,11-12H2,1-3H3/t19-/m0/s1
InChIKeyAGGMHZBJHNUETP-IBGZPJMESA-N
MW404.83 g/mol
LogP5.69
Rot. Bonds6

About (2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

(2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 11567630) has the molecular formula C20H21ClF4O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID11567630
Molecular FormulaC20H21ClF4O2
Molecular Weight404.83 g/mol
Exact Mass404.12
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H21ClF4O2/c1-18(2,16-10-15(22)8-9-17(16)27-3)12-19(26,20(23,24)25)11-13-4-6-14(21)7-5-13/h4-10,26H,11-12H2,1-3H3/t19-/m0/s1
InChIKeyAGGMHZBJHNUETP-IBGZPJMESA-N
XLogP5.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.83
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 11567630) is (2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is AGGMHZBJHNUETP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21ClF4O2/c1-18(2,16-10-15(22)8-9-17(16)27-3)12-19(26,20(23,24)25)11-13-4-6-14(21)7-5-13/h4-10,26H,11-12H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
(2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 404.83 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 11567630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).