1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol

C25H26F4O2 — CID 10127269

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1c(C)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C25H26F4O2/c1-16-9-10-17-7-5-6-8-19(17)20(16)14-24(30,25(27,28)29)15-23(2,3)21-13-18(26)11-12-22(21)31-4/h5-13,30H,14-15H2,1-4H3
InChIKeyBXRDIKRRETWSCY-UHFFFAOYSA-N
MW434.47 g/mol
LogP6.50
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol (PubChem CID 10127269) has the molecular formula C25H26F4O2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol
PubChem CID10127269
Molecular FormulaC25H26F4O2
Molecular Weight434.47 g/mol
Exact Mass434.19
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1c(C)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C25H26F4O2/c1-16-9-10-17-7-5-6-8-19(17)20(16)14-24(30,25(27,28)29)15-23(2,3)21-13-18(26)11-12-22(21)31-4/h5-13,30H,14-15H2,1-4H3
InChIKeyBXRDIKRRETWSCY-UHFFFAOYSA-N
XLogP6.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol (CID 10127269) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1c(C)ccc2ccccc12)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol?
The InChIKey is BXRDIKRRETWSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4O2/c1-16-9-10-17-7-5-6-8-19(17)20(16)14-24(30,25(27,28)29)15-23(2,3)21-13-18(26)11-12-22(21)31-4/h5-13,30H,14-15H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol has a molecular weight of 434.47 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2-methylnaphthalen-1-yl)methyl]pentan-2-ol is sourced from PubChem (CID 10127269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).