N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide

C17H21ClF3NO2 — CID 53345477

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(O)CC(C)(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C17H21ClF3NO2/c1-15(2)7-11(23)8-16(3,9-15)14(24)22-10-4-5-13(18)12(6-10)17(19,20)21/h4-6,11,23H,7-9H2,1-3H3,(H,22,24)
InChIKeyROAOONFRSMGZEI-UHFFFAOYSA-N
MW363.81 g/mol
LogP4.87
Rot. Bonds2

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide (PubChem CID 53345477) has the molecular formula C17H21ClF3NO2 and a molecular weight of 363.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
PubChem CID53345477
Molecular FormulaC17H21ClF3NO2
Molecular Weight363.81 g/mol
Exact Mass363.12
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(O)CC(C)(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C17H21ClF3NO2/c1-15(2)7-11(23)8-16(3,9-15)14(24)22-10-4-5-13(18)12(6-10)17(19,20)21/h4-6,11,23H,7-9H2,1-3H3,(H,22,24)
InChIKeyROAOONFRSMGZEI-UHFFFAOYSA-N
XLogP4.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 70689437
N-[4-chloro-2-fluor-3-(2-hydroxyethyl)phenyl]-2,2-difluoro-2-phenylacetamide
CID 22475352
2-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]-5-methylcyclohexane-1-carboxylic acid
CID 51037566
2-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid
CID 51037567
N-(4-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345141
5-hydroxy-1,3,3-trimethyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 53345143
N-(3,5-difluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345259
N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345260
N-[3-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345261
N-[3-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345368
N-(4-chloro-3-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345373
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345375

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide (CID 53345477) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide is CC1(C)CC(O)CC(C)(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is ROAOONFRSMGZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3NO2/c1-15(2)7-11(23)8-16(3,9-15)14(24)22-10-4-5-13(18)12(6-10)17(19,20)21/h4-6,11,23H,7-9H2,1-3H3,(H,22,24).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 363.81 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 53345477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).