N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide

C15H18ClF2NO — CID 114304014

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide
SMILESCC1CCCC(CCl)(NC(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C15H18ClF2NO/c1-10-4-3-7-15(8-10,9-16)19-14(20)13-11(17)5-2-6-12(13)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,20)
InChIKeyOEVFLJPEGMWXDZ-UHFFFAOYSA-N
MW301.76 g/mol
LogP3.88
Rot. Bonds3

About N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide

N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide (PubChem CID 114304014) has the molecular formula C15H18ClF2NO and a molecular weight of 301.76 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide
PubChem CID114304014
Molecular FormulaC15H18ClF2NO
Molecular Weight301.76 g/mol
Exact Mass301.10
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide
SMILESCC1CCCC(CCl)(NC(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C15H18ClF2NO/c1-10-4-3-7-15(8-10,9-16)19-14(20)13-11(17)5-2-6-12(13)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,20)
InChIKeyOEVFLJPEGMWXDZ-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 53.88
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

N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide
CID 114304031
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-fluoro-3-methylbenzamide
CID 114303948
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
CID 114304122
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 113273147
2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 107983965
5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 82890432
2,6-dihydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 107690075
N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide
CID 114304149
N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide
CID 114304118
N-[1-(chloromethyl)-3-methylcyclohexyl]acetamide
CID 114303940
N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide
CID 114303998
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 114303991

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide (CID 114304014) is N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide is CC1CCCC(CCl)(NC(=O)c2c(F)cccc2F)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide?
The InChIKey is OEVFLJPEGMWXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2NO/c1-10-4-3-7-15(8-10,9-16)19-14(20)13-11(17)5-2-6-12(13)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,20).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide?
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide has a molecular weight of 301.76 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide is sourced from PubChem (CID 114304014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).