3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide

C15H18Cl2FNO — CID 82879015

IUPAC3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide
SMILESCC1CCC(CCl)(NC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H18Cl2FNO/c1-10-4-6-15(9-16,7-5-10)19-14(20)11-2-3-13(18)12(17)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)
InChIKeyLJLWXWQMRXPAKW-UHFFFAOYSA-N
MW318.22 g/mol
LogP4.40
Rot. Bonds3

About 3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide

3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide (PubChem CID 82879015) has the molecular formula C15H18Cl2FNO and a molecular weight of 318.22 g/mol. Its IUPAC name is 3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide
PubChem CID82879015
Molecular FormulaC15H18Cl2FNO
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide
SMILESCC1CCC(CCl)(NC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H18Cl2FNO/c1-10-4-6-15(9-16,7-5-10)19-14(20)11-2-3-13(18)12(17)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)
InChIKeyLJLWXWQMRXPAKW-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 54.40
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)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359
4-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527504
2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-hydroxybenzamide
CID 106503135
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-fluoro-3-methylbenzamide
CID 114303948
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide
CID 103212546
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide
CID 114304298
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide
CID 62525597
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
CID 114304169
N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoropyridine-2-carboxamide
CID 104643153
3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 103212407
3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527858
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide
CID 114304211

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide (CID 82879015) is 3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide is CC1CCC(CCl)(NC(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide?
The InChIKey is LJLWXWQMRXPAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FNO/c1-10-4-6-15(9-16,7-5-10)19-14(20)11-2-3-13(18)12(17)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,19,20).
What are the key properties of 3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide?
3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide has a molecular weight of 318.22 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide is sourced from PubChem (CID 82879015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).