3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol

C17H23F4NO — CID 53344797

IUPAC3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)CC(O)CC(C)(CNc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23F4NO/c1-15(2)7-14(23)8-16(3,9-15)10-22-13-5-11(17(19,20)21)4-12(18)6-13/h4-6,14,22-23H,7-10H2,1-3H3
InChIKeyJGSRBUCCLZYHGN-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.83
Rot. Bonds3

About 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol

3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol (PubChem CID 53344797) has the molecular formula C17H23F4NO and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
PubChem CID53344797
Molecular FormulaC17H23F4NO
Molecular Weight333.37 g/mol
Exact Mass333.17
IUPAC Name3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)CC(O)CC(C)(CNc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23F4NO/c1-15(2)7-14(23)8-16(3,9-15)10-22-13-5-11(17(19,20)21)4-12(18)6-13/h4-6,14,22-23H,7-10H2,1-3H3
InChIKeyJGSRBUCCLZYHGN-UHFFFAOYSA-N
XLogP4.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The IUPAC name of 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol (CID 53344797) is 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The canonical SMILES for 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol is CC1(C)CC(O)CC(C)(CNc2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The InChIKey is JGSRBUCCLZYHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F4NO/c1-15(2)7-14(23)8-16(3,9-15)10-22-13-5-11(17(19,20)21)4-12(18)6-13/h4-6,14,22-23H,7-10H2,1-3H3.
What are the key properties of 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol has a molecular weight of 333.37 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 53344797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).