N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide

C15H18ClF2NO — CID 114304359

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
SMILESCC1CCC(CCl)(NC(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C15H18ClF2NO/c1-10-4-6-15(9-16,7-5-10)19-14(20)12-3-2-11(17)8-13(12)18/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)
InChIKeyODTRLWNRBJFVAY-UHFFFAOYSA-N
MW301.76 g/mol
LogP3.88
Rot. Bonds3

About N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide (PubChem CID 114304359) has the molecular formula C15H18ClF2NO and a molecular weight of 301.76 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
PubChem CID114304359
Molecular FormulaC15H18ClF2NO
Molecular Weight301.76 g/mol
Exact Mass301.10
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
SMILESCC1CCC(CCl)(NC(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C15H18ClF2NO/c1-10-4-6-15(9-16,7-5-10)19-14(20)12-3-2-11(17)8-13(12)18/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)
InChIKeyODTRLWNRBJFVAY-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-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide
CID 114314847
N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoropyridine-2-carboxamide
CID 104643153
3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide
CID 82879015
N-[1-(bromomethyl)-4-methylcyclohexyl]-2,5-difluorobenzamide
CID 114315081
4-fluoro-2-hydroxy-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 104630770
N-(1-carbamothioyl-4-methylcyclohexyl)-2,4-difluorobenzamide
CID 61121738
2-amino-4-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 63110502
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
CID 114304122
2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-hydroxybenzamide
CID 106503135
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide
CID 114304211
2-[1-[(2,4-difluorobenzoyl)amino]cyclobutyl]acetic acid
CID 79848237
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
CID 114170563

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide (CID 114304359) is N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide is CC1CCC(CCl)(NC(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide?
The InChIKey is ODTRLWNRBJFVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2NO/c1-10-4-6-15(9-16,7-5-10)19-14(20)12-3-2-11(17)8-13(12)18/h2-3,8,10H,4-7,9H2,1H3,(H,19,20).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-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)-4-methylcyclohexyl]-2,4-difluorobenzamide is sourced from PubChem (CID 114304359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).