N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide

C12H14BrF2NO — CID 80665985

IUPACN-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCBr)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14BrF2NO/c1-8(2)16(6-5-13)12(17)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDKUSDCIEXUMCSH-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.21
Rot. Bonds4

About N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide

N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide (PubChem CID 80665985) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
PubChem CID80665985
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC NameN-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCBr)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14BrF2NO/c1-8(2)16(6-5-13)12(17)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDKUSDCIEXUMCSH-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.21
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-chloro-4-fluoro-N-propan-2-ylbenzamide
CID 82879335
N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide
CID 80665485
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
N-(2-bromoethyl)-2,4-difluoro-N-propan-2-ylbenzamide
CID 80665263
N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide
CID 80670865
4-amino-3-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 62678688
N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 80661580
N-[2-[acetyl(propan-2-yl)amino]ethyl]-3,4-difluorobenzamide
CID 113052022
N-(2-bromoethyl)-2-(2,6-difluorophenyl)-N-propan-2-ylacetamide
CID 80666603
N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide
CID 104672528
N-[(3,4-difluorophenyl)methyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 127031794
N-(2-bromoethyl)-4-chloro-2-hydroxy-N-propan-2-ylbenzamide
CID 80666528

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide (CID 80665985) is N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide is CC(C)N(CCBr)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide?
The InChIKey is DKUSDCIEXUMCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c1-8(2)16(6-5-13)12(17)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide?
N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide has a molecular weight of 306.15 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 80665985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).