N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide

C12H14BrClFNO — CID 82879335

IUPACN-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCBr)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14BrClFNO/c1-8(2)16(6-5-13)12(17)9-3-4-11(15)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyFHZRLVMNACNQBV-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.72
Rot. Bonds4

About N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide

N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 82879335) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide
PubChem CID82879335
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC NameN-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCBr)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14BrClFNO/c1-8(2)16(6-5-13)12(17)9-3-4-11(15)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyFHZRLVMNACNQBV-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
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

N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
CID 80665985
N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide
CID 80665485
N-(2-bromoethyl)-3-chloro-N-cyclohexyl-4-fluorobenzamide
CID 82878746
N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 114242832
3-chloro-4-fluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609627
N-(2-bromoethyl)-2,4-difluoro-N-propan-2-ylbenzamide
CID 80665263
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzamide
CID 55185882
N-(2-bromoethyl)-4-chloro-2-hydroxy-N-propan-2-ylbenzamide
CID 80666528
N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide
CID 106503099
3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide
CID 107993605
N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide
CID 80662095
N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide
CID 80666192

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide (CID 82879335) is N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide is CC(C)N(CCBr)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is FHZRLVMNACNQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-8(2)16(6-5-13)12(17)9-3-4-11(15)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide?
N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 322.61 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 82879335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).