1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

C15H18F3NOS — CID 173043060

IUPAC1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2cc(C(F)(F)F)ccc2S)CCCCC1
InChIInChI=1S/C15H18F3NOS/c1-14(7-3-2-4-8-14)13(20)19-11-9-10(15(16,17)18)5-6-12(11)21/h5-6,9,21H,2-4,7-8H2,1H3,(H,19,20)
InChIKeyURTVXZQZHZZXQL-UHFFFAOYSA-N
MW317.38 g/mol
LogP4.90
Rot. Bonds2

About 1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 173043060) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
PubChem CID173043060
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2cc(C(F)(F)F)ccc2S)CCCCC1
InChIInChI=1S/C15H18F3NOS/c1-14(7-3-2-4-8-14)13(20)19-11-9-10(15(16,17)18)5-6-12(11)21/h5-6,9,21H,2-4,7-8H2,1H3,(H,19,20)
InChIKeyURTVXZQZHZZXQL-UHFFFAOYSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-fluoro-2-sulfanylphenyl)-1-methylcyclohexane-1-carboxamide
CID 22956373
1-methyl-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]cyclohexane-1-carboxamide
CID 3263192
(1-methylcyclohexyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106829569
1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618064
N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide
CID 115911267
N-[2-sulfanyl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 162551404
1-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 63037709
5-fluoro-2-[(1-methylcyclohexanecarbonyl)amino]benzoic acid
CID 106826165
N-(5-bromo-2-methylphenyl)-1-methylcyclohexane-1-carboxamide
CID 106827400
N-(2-chloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
CID 102261285
N-(2,6-difluoro-3-pyridinyl)-1-methylcyclohexane-1-carboxamide
CID 106829495
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide
CID 80599070

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (CID 173043060) is 1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is CC1(C(=O)Nc2cc(C(F)(F)F)ccc2S)CCCCC1.
What is the InChIKey of 1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is URTVXZQZHZZXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NOS/c1-14(7-3-2-4-8-14)13(20)19-11-9-10(15(16,17)18)5-6-12(11)21/h5-6,9,21H,2-4,7-8H2,1H3,(H,19,20).
What are the key properties of 1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 317.38 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 173043060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).