cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol

C17H23ClF3NO — CID 70689437

IUPACcis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)C[C@H](O)C[C@](C)(CNc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23ClF3NO/c1-15(2)7-12(23)8-16(3,9-15)10-22-11-4-5-14(18)13(6-11)17(19,20)21/h4-6,12,22-23H,7-10H2,1-3H3/t12-,16-/m0/s1
InChIKeyOWHZBTQOZANKGJ-LRDDRELGSA-N
MW349.82 g/mol
LogP5.35
Rot. Bonds3

About cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol

cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol (PubChem CID 70689437) has the molecular formula C17H23ClF3NO and a molecular weight of 349.82 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
PubChem CID70689437
Molecular FormulaC17H23ClF3NO
Molecular Weight349.82 g/mol
Exact Mass349.14
IUPAC Namecis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)C[C@H](O)C[C@](C)(CNc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23ClF3NO/c1-15(2)7-12(23)8-16(3,9-15)10-22-11-4-5-14(18)13(6-11)17(19,20)21/h4-6,12,22-23H,7-10H2,1-3H3/t12-,16-/m0/s1
InChIKeyOWHZBTQOZANKGJ-LRDDRELGSA-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

Analyze cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[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
1-(3-Trifluoromethyl-4-chlorophenylamino)-2-butanol
CID 20152672
2-{3-[(2,2-Difluoro-2-phenylethyl)amino]-6-chloro-2-fluorophenyl}ethanol
CID 22475336
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-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345477

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol (CID 70689437) is cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol is CC1(C)C[C@H](O)C[C@](C)(CNc2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The InChIKey is OWHZBTQOZANKGJ-LRDDRELGSA-N. The full InChI is InChI=1S/C17H23ClF3NO/c1-15(2)7-12(23)8-16(3,9-15)10-22-11-4-5-14(18)13(6-11)17(19,20)21/h4-6,12,22-23H,7-10H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
cis-(1S,3R)-3-[[4-chloro-3-(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 cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 70689437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).