N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide

C15H18BrClFNO — CID 114314847

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide
SMILESCC1CCC(CBr)(NC(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H18BrClFNO/c1-10-4-6-15(9-16,7-5-10)19-14(20)12-3-2-11(18)8-13(12)17/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)
InChIKeyUEJJGNLHHYFLEY-UHFFFAOYSA-N
MW362.67 g/mol
LogP4.55
Rot. Bonds3

About N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide (PubChem CID 114314847) has the molecular formula C15H18BrClFNO and a molecular weight of 362.67 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide
PubChem CID114314847
Molecular FormulaC15H18BrClFNO
Molecular Weight362.67 g/mol
Exact Mass361.02
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide
SMILESCC1CCC(CBr)(NC(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H18BrClFNO/c1-10-4-6-15(9-16,7-5-10)19-14(20)12-3-2-11(18)8-13(12)17/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)
InChIKeyUEJJGNLHHYFLEY-UHFFFAOYSA-N
XLogP4.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.67
LogP ≤ 54.55
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]-2,5-difluorobenzamide
CID 114315081
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359
4-fluoro-2-hydroxy-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 104630770
2-amino-4-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 63110502
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide
CID 103212546
2-chloro-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzamide
CID 62520565
2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62526979
3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide
CID 107941282
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide
CID 114314856
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-chloro-4-fluorobenzamide
CID 115308550
4-bromo-N-[1-(bromomethyl)cyclohexyl]-2-chlorobenzamide
CID 113275517
N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methylthiophene-3-carboxamide
CID 113275709

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide (CID 114314847) is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide is CC1CCC(CBr)(NC(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide?
The InChIKey is UEJJGNLHHYFLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClFNO/c1-10-4-6-15(9-16,7-5-10)19-14(20)12-3-2-11(18)8-13(12)17/h2-3,8,10H,4-7,9H2,1H3,(H,19,20).
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide has a molecular weight of 362.67 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide is sourced from PubChem (CID 114314847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).