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

C18H25F4NO — CID 53346440

IUPAC3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol
SMILESCC1(C)CC(C)(O)CC(C)(CNc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H25F4NO/c1-15(2)8-16(3,10-17(4,24)9-15)11-23-14-6-12(18(20,21)22)5-13(19)7-14/h5-7,23-24H,8-11H2,1-4H3
InChIKeyKLVZRTZGXNVVEX-UHFFFAOYSA-N
MW347.40 g/mol
LogP5.22
Rot. Bonds3

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

3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol (PubChem CID 53346440) has the molecular formula C18H25F4NO and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol
PubChem CID53346440
Molecular FormulaC18H25F4NO
Molecular Weight347.40 g/mol
Exact Mass347.19
IUPAC Name3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol
SMILESCC1(C)CC(C)(O)CC(C)(CNc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H25F4NO/c1-15(2)8-16(3,10-17(4,24)9-15)11-23-14-6-12(18(20,21)22)5-13(19)7-14/h5-7,23-24H,8-11H2,1-4H3
InChIKeyKLVZRTZGXNVVEX-UHFFFAOYSA-N
XLogP5.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.40
LogP ≤ 55.22
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]-1,3,5,5-tetramethylcyclohexan-1-ol?
The IUPAC name of 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol (CID 53346440) is 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol.
What is the SMILES notation for 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol?
The canonical SMILES for 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol is CC1(C)CC(C)(O)CC(C)(CNc2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol?
The InChIKey is KLVZRTZGXNVVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F4NO/c1-15(2)8-16(3,10-17(4,24)9-15)11-23-14-6-12(18(20,21)22)5-13(19)7-14/h5-7,23-24H,8-11H2,1-4H3.
What are the key properties of 3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol?
3-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-1,3,5,5-tetramethylcyclohexan-1-ol has a molecular weight of 347.40 g/mol, XLogP of 5.22, 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]-1,3,5,5-tetramethylcyclohexan-1-ol is sourced from PubChem (CID 53346440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).