N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C13H21ClF3NO — CID 113434021

IUPACN-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)C(CCl)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H21ClF3NO/c1-8(2)11(7-14)18-12(19)9-5-3-4-6-10(9)13(15,16)17/h8-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyJWHGUQLMPYHRSA-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.73
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 113434021) has the molecular formula C13H21ClF3NO and a molecular weight of 299.76 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID113434021
Molecular FormulaC13H21ClF3NO
Molecular Weight299.76 g/mol
Exact Mass299.13
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)C(CCl)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H21ClF3NO/c1-8(2)11(7-14)18-12(19)9-5-3-4-6-10(9)13(15,16)17/h8-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyJWHGUQLMPYHRSA-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-(trifluoromethyl)cyclohexyl]butanamide
CID 63307941
2-(3,3-difluorocyclohexyl)-N-pentan-2-ylacetamide
CID 90155064
N-[(1R,4S)-2-chloro-4-fluorocyclohexyl]-3-ethyl-5-methylheptanamide
CID 138652355
2-chloro-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide
CID 145839988
5-chloro-N-[3-(trifluoromethyl)cyclohexyl]pentanamide
CID 43700689
5-chloro-N-[4-(trifluoromethyl)cyclohexyl]pentanamide
CID 43701260
5-chloro-N-[2-(trifluoromethyl)cyclohexyl]pentanamide
CID 43701270
3-chloro-2-methyl-N-[4-(trifluoromethyl)cyclohexyl]propanamide
CID 62727208
3-chloro-2-methyl-N-[2-(trifluoromethyl)cyclohexyl]propanamide
CID 62727397
3-chloro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 62728500
4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 63307592
4-chloro-N-[2-(trifluoromethyl)cyclohexyl]butanamide
CID 63307942

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 113434021) is N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)C(CCl)NC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is JWHGUQLMPYHRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClF3NO/c1-8(2)11(7-14)18-12(19)9-5-3-4-6-10(9)13(15,16)17/h8-11H,3-7H2,1-2H3,(H,18,19).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 299.76 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 113434021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).