2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

C14H17F2NOS — CID 91130307

IUPAC2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCCC1CSc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NOS/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H2,17,18)
InChIKeyVTDDRXPVRQOGJM-UHFFFAOYSA-N
MW285.36 g/mol
LogP3.35
Rot. Bonds4

About 2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 91130307) has the molecular formula C14H17F2NOS and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID91130307
Molecular FormulaC14H17F2NOS
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCCC1CSc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NOS/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H2,17,18)
InChIKeyVTDDRXPVRQOGJM-UHFFFAOYSA-N
XLogP3.35
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-N-cyanomethyl-2-(4-fluorophenylsulfanylmethyl)-cyclohexanecarboxamide
CID 9901142
(1R,2R)-N-(cyanomethyl)-2-{[(3-fluorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10193166
2-Cyclohexyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 162643692
2-Cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]acetamide
CID 162674225
2-Cyclopentyl-2-[(2,6-difluorophenyl)methylsulfanyl]acetamide
CID 162676071
2-(3-Fluorophenyl)sulfanyl-2-phenylacetamide
CID 162661582
2-[(4-Fluorophenyl)methylsulfanyl]-2-phenylacetamide
CID 162671707
2-Phenyl-2-phenylsulfanylacetamide
CID 4627806
Benzeneacetamide, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075987
N-[2-(4-fluorophenyl)sulfanylacetyl]cyclohexanecarboxamide
CID 2465081
2-(2,5-Difluorophenyl)sulfanyl-2-phenylacetamide
CID 18139524
2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide
CID 70688650

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of 2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 91130307) is 2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is NC(=O)C1CCCCC1CSc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is VTDDRXPVRQOGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NOS/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H2,17,18).
What are the key properties of 2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 285.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 91130307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).