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

C17H23BrF3NO — CID 53346112

IUPAC3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)CC(O)CC(C)(CNc2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23BrF3NO/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
InChIKeyJLJQPOTZDOXPFV-UHFFFAOYSA-N
MW394.28 g/mol
LogP5.46
Rot. Bonds3

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

3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol (PubChem CID 53346112) has the molecular formula C17H23BrF3NO and a molecular weight of 394.28 g/mol. Its IUPAC name is 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
PubChem CID53346112
Molecular FormulaC17H23BrF3NO
Molecular Weight394.28 g/mol
Exact Mass393.09
IUPAC Name3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)CC(O)CC(C)(CNc2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23BrF3NO/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
InChIKeyJLJQPOTZDOXPFV-UHFFFAOYSA-N
XLogP5.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.28
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The IUPAC name of 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol (CID 53346112) is 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The canonical SMILES for 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol is CC1(C)CC(O)CC(C)(CNc2cc(Br)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The InChIKey is JLJQPOTZDOXPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF3NO/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-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol has a molecular weight of 394.28 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 53346112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).