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

C17H23ClF3NO — CID 70691544

IUPACcis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)C[C@H](O)C[C@](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/t14-,16-/m0/s1
InChIKeyRIESLYDNHARKDP-HOCLYGCPSA-N
MW349.82 g/mol
LogP5.35
Rot. Bonds3

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

cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol (PubChem CID 70691544) has the molecular formula C17H23ClF3NO and a molecular weight of 349.82 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
PubChem CID70691544
Molecular FormulaC17H23ClF3NO
Molecular Weight349.82 g/mol
Exact Mass349.14
IUPAC Namecis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)C[C@H](O)C[C@](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/t14-,16-/m0/s1
InChIKeyRIESLYDNHARKDP-HOCLYGCPSA-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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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol (CID 70691544) is cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol is CC1(C)C[C@H](O)C[C@](C)(CNc2cc(Cl)cc(C(F)(F)F)c2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The InChIKey is RIESLYDNHARKDP-HOCLYGCPSA-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/t14-,16-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
cis-(1S,3R)-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 cis-(1S,3R)-3-[[3-chloro-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 70691544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).