N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide

C16H21ClFNO — CID 114304122

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CCl)CCCC(C)C2)c(F)c1
InChIInChI=1S/C16H21ClFNO/c1-11-5-6-13(14(18)8-11)15(20)19-16(10-17)7-3-4-12(2)9-16/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyUXWLYNLCKWWFRP-UHFFFAOYSA-N
MW297.80 g/mol
LogP4.05
Rot. Bonds3

About N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide

N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide (PubChem CID 114304122) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
PubChem CID114304122
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CCl)CCCC(C)C2)c(F)c1
InChIInChI=1S/C16H21ClFNO/c1-11-5-6-13(14(18)8-11)15(20)19-16(10-17)7-3-4-12(2)9-16/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyUXWLYNLCKWWFRP-UHFFFAOYSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 54.05
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

5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 82890432
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-fluoro-3-methylbenzamide
CID 114303948
4-chloro-2-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62526326
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide
CID 107673046
N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide
CID 114304031
N-[1-(chloromethyl)cyclopentyl]-2-fluoro-5-methylbenzamide
CID 113272385
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide
CID 114304014
2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide
CID 106861928
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2,5-dimethylbenzamide
CID 62526492
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359
N-[1-(aminomethyl)-3-methylcyclohexyl]-2-hydroxy-4-methylbenzamide
CID 63754048
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(2,5-dimethylphenyl)acetamide
CID 114304114

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide (CID 114304122) is N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NC2(CCl)CCCC(C)C2)c(F)c1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide?
The InChIKey is UXWLYNLCKWWFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-11-5-6-13(14(18)8-11)15(20)19-16(10-17)7-3-4-12(2)9-16/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,19,20).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide?
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide has a molecular weight of 297.80 g/mol, XLogP of 4.05, 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-fluoro-4-methylbenzamide is sourced from PubChem (CID 114304122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).