N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide

C11H17ClF3NO — CID 114301542

IUPACN-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NCC1CCCCC1Cl
InChIInChI=1S/C11H17ClF3NO/c12-9-4-2-1-3-8(9)7-16-10(17)5-6-11(13,14)15/h8-9H,1-7H2,(H,16,17)
InChIKeyIHJGJKNDJXZKNI-UHFFFAOYSA-N
MW271.71 g/mol
LogP3.24
Rot. Bonds4

About N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide

N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide (PubChem CID 114301542) has the molecular formula C11H17ClF3NO and a molecular weight of 271.71 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide
PubChem CID114301542
Molecular FormulaC11H17ClF3NO
Molecular Weight271.71 g/mol
Exact Mass271.10
IUPAC NameN-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NCC1CCCCC1Cl
InChIInChI=1S/C11H17ClF3NO/c12-9-4-2-1-3-8(9)7-16-10(17)5-6-11(13,14)15/h8-9H,1-7H2,(H,16,17)
InChIKeyIHJGJKNDJXZKNI-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 53.24
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-ethyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 22083841
4-chloro-N-(4,4-difluoro-cyclohexyl)-butyramide
CID 57878592
4-chloro-N-[4-(trifluoromethyl)cyclohexyl]butanamide
CID 63307941
(4S)-4-chloro-2-ethyl-5,5-difluoro-4-methyl-N-propylpentanamide
CID 134548781
2-chloro-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide
CID 145839988
Valeramide, 5-chloro-N-(2-ethylhexyl)-
CID 61251666
3-chloro-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 43700683
5-chloro-N-[3-(trifluoromethyl)cyclohexyl]pentanamide
CID 43700689
3-chloro-N-[4-(trifluoromethyl)cyclohexyl]propanamide
CID 43701255
5-chloro-N-[4-(trifluoromethyl)cyclohexyl]pentanamide
CID 43701260
3-chloro-N-[2-(trifluoromethyl)cyclohexyl]propanamide
CID 43701265
5-chloro-N-[2-(trifluoromethyl)cyclohexyl]pentanamide
CID 43701270

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide (CID 114301542) is N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)NCC1CCCCC1Cl.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide?
The InChIKey is IHJGJKNDJXZKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3NO/c12-9-4-2-1-3-8(9)7-16-10(17)5-6-11(13,14)15/h8-9H,1-7H2,(H,16,17).
What are the key properties of N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide?
N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide has a molecular weight of 271.71 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 114301542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).