N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide

C12H14BrClFNO — CID 80665950

IUPACN-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H14BrClFNO/c1-2-6-16(7-5-13)12(17)10-8-9(14)3-4-11(10)15/h3-4,8H,2,5-7H2,1H3
InChIKeyNHXVIUZQNZVFNN-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.73
Rot. Bonds5

About N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide

N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide (PubChem CID 80665950) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide
PubChem CID80665950
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC NameN-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H14BrClFNO/c1-2-6-16(7-5-13)12(17)10-8-9(14)3-4-11(10)15/h3-4,8H,2,5-7H2,1H3
InChIKeyNHXVIUZQNZVFNN-UHFFFAOYSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 53.73
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-bromo-5-chloro-N,N-dipropylbenzamide
CID 78849542
5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 61145588
N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
CID 114028179
N-(2-bromoethyl)-4-fluoro-3-methyl-N-propylbenzamide
CID 80660124
N-(2-bromoethyl)-3,5-dichloro-N-propylbenzamide
CID 80665958
2-amino-4-chloro-N,N-dipropylbenzamide
CID 16771430
N-(2-bromoethyl)-5-chloro-N-ethyl-2-methoxybenzamide
CID 80661232
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzamide
CID 60816909
2,4-dichloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60655751
2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
CID 114375647
5-chloro-2-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 61074145
N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide
CID 80662300

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide?
The IUPAC name of N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide (CID 80665950) is N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide is CCCN(CCBr)C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide?
The InChIKey is NHXVIUZQNZVFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-2-6-16(7-5-13)12(17)10-8-9(14)3-4-11(10)15/h3-4,8H,2,5-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide?
N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide has a molecular weight of 322.61 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide is sourced from PubChem (CID 80665950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).