N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide

C15H12BrClFNO — CID 114312951

IUPACN-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide
SMILESO=C(NCc1cccc(CBr)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H12BrClFNO/c16-8-10-2-1-3-11(6-10)9-19-15(20)13-5-4-12(18)7-14(13)17/h1-7H,8-9H2,(H,19,20)
InChIKeyXXHQFYWEWWQNJB-UHFFFAOYSA-N
MW356.62 g/mol
LogP4.30
Rot. Bonds4

About N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide

N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide (PubChem CID 114312951) has the molecular formula C15H12BrClFNO and a molecular weight of 356.62 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide
PubChem CID114312951
Molecular FormulaC15H12BrClFNO
Molecular Weight356.62 g/mol
Exact Mass354.98
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide
SMILESO=C(NCc1cccc(CBr)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H12BrClFNO/c16-8-10-2-1-3-11(6-10)9-19-15(20)13-5-4-12(18)7-14(13)17/h1-7H,8-9H2,(H,19,20)
InChIKeyXXHQFYWEWWQNJB-UHFFFAOYSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.62
LogP ≤ 54.30
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

2,4-dichloro-N-[(3-fluorophenyl)methyl]benzamide
CID 127502749
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062
N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
CID 114313059
N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107100164
N-[[3-(bromomethyl)phenyl]methyl]-2-fluoro-4-hydroxybenzamide
CID 107677678
2-bromo-N-[(3-chlorophenyl)methyl]-4-fluorobenzamide
CID 9209881
N-[(3-chlorophenyl)methyl]-4-fluoro-2-hydroxybenzamide
CID 103829577
2,4-dichloro-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 63311480
N-[(3-chlorophenyl)methyl]-4-fluoro-2-methylbenzamide
CID 113268545
2-chloro-4-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 99835975
N-[[3-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 114312955
2-bromo-4-fluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292077

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide (CID 114312951) is N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide is O=C(NCc1cccc(CBr)c1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide?
The InChIKey is XXHQFYWEWWQNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNO/c16-8-10-2-1-3-11(6-10)9-19-15(20)13-5-4-12(18)7-14(13)17/h1-7H,8-9H2,(H,19,20).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide?
N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide has a molecular weight of 356.62 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide is sourced from PubChem (CID 114312951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).