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

C17H23ClF3NO — CID 53346111

IUPAC3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)CC(O)CC(C)(CNc2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23ClF3NO/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
InChIKeyRIESLYDNHARKDP-UHFFFAOYSA-N
MW349.82 g/mol
LogP5.35
Rot. Bonds3

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

3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol (PubChem CID 53346111) has the molecular formula C17H23ClF3NO and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
PubChem CID53346111
Molecular FormulaC17H23ClF3NO
Molecular Weight349.82 g/mol
Exact Mass349.14
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)CC(O)CC(C)(CNc2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23ClF3NO/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
InChIKeyRIESLYDNHARKDP-UHFFFAOYSA-N
XLogP5.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.82
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 53343287
cis-(1S,5R)-3,3,5-trimethyl-5-[[3-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 70681012
cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 70687373
cis-(1S,5R)-3,3,5-trimethyl-5-[[2-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 70687374
cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 70689437
cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 70691544
cis-(1S,3R)-3-[(4-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 70693637
cis-(1S,3R)-3-[(3-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 70695745
3-[(3-Chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 53329180
3-[[3-Fluoro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 53344797
N-[3-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345368
3,3,5-Trimethyl-5-[[2-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 53345900

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol (CID 53346111) is 3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol is CC1(C)CC(O)CC(C)(CNc2cc(Cl)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The InChIKey is RIESLYDNHARKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF3NO/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-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol has a molecular weight of 349.82 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 53346111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).