N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C12H17ClF3NO3S — CID 104622347

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H17ClF3NO3S/c13-9-5-21(19,20)6-10(9)17-11(18)7-3-1-2-4-8(7)12(14,15)16/h7-10H,1-6H2,(H,17,18)
InChIKeyZNLNUSXGHVIFQR-UHFFFAOYSA-N
MW347.79 g/mol
LogP1.88
Rot. Bonds2

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622347) has the molecular formula C12H17ClF3NO3S and a molecular weight of 347.79 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622347
Molecular FormulaC12H17ClF3NO3S
Molecular Weight347.79 g/mol
Exact Mass347.06
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H17ClF3NO3S/c13-9-5-21(19,20)6-10(9)17-11(18)7-3-1-2-4-8(7)12(14,15)16/h7-10H,1-6H2,(H,17,18)
InChIKeyZNLNUSXGHVIFQR-UHFFFAOYSA-N
XLogP1.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.79
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
CID 113290261
N-cyclopentyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113224088
2-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978245
N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622785
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide
CID 78910744
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107845636
2-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868352
N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622805
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclobutylacetamide
CID 103164394
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106893127
cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride
CID 45081770
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622783

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622347) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NC1CS(=O)(=O)CC1Cl)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is ZNLNUSXGHVIFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3NO3S/c13-9-5-21(19,20)6-10(9)17-11(18)7-3-1-2-4-8(7)12(14,15)16/h7-10H,1-6H2,(H,17,18).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 347.79 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).