N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide

C13H14BrClFNO — CID 82878533

IUPACN-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
SMILESCN(CC1CC(Br)C1)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14BrClFNO/c1-17(7-8-4-10(14)5-8)13(18)9-2-3-12(16)11(15)6-9/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyVJKYUKFTLBAYCN-UHFFFAOYSA-N
MW334.62 g/mol
LogP3.72
Rot. Bonds3

About N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide

N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide (PubChem CID 82878533) has the molecular formula C13H14BrClFNO and a molecular weight of 334.62 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
PubChem CID82878533
Molecular FormulaC13H14BrClFNO
Molecular Weight334.62 g/mol
Exact Mass332.99
IUPAC NameN-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
SMILESCN(CC1CC(Br)C1)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14BrClFNO/c1-17(7-8-4-10(14)5-8)13(18)9-2-3-12(16)11(15)6-9/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyVJKYUKFTLBAYCN-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
CID 80502955
6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 115354532
N-[(3-bromocyclobutyl)methyl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 80672016
N-[(3-bromocyclobutyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81262623
N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 114242832
N-[(3-bromocyclobutyl)methyl]-2,4,6-trifluoro-N-methylbenzamide
CID 80672919
N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide
CID 82815478
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 80676384
4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide
CID 80672305
N-[(3-bromocyclobutyl)methyl]-5-chloro-N-methylpyridine-2-carboxamide
CID 80677048
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
CID 80673461
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide
CID 80673655

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide (CID 82878533) is N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide is CN(CC1CC(Br)C1)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide?
The InChIKey is VJKYUKFTLBAYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO/c1-17(7-8-4-10(14)5-8)13(18)9-2-3-12(16)11(15)6-9/h2-3,6,8,10H,4-5,7H2,1H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide?
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide has a molecular weight of 334.62 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 82878533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).