2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide

C12H14BrF2NO — CID 55126066

IUPAC2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide
SMILESCCC(Br)C(=O)NC(C)c1cc(F)ccc1F
InChIInChI=1S/C12H14BrF2NO/c1-3-10(13)12(17)16-7(2)9-6-8(14)4-5-11(9)15/h4-7,10H,3H2,1-2H3,(H,16,17)
InChIKeyDSXDHPYTMDIFKZ-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.32
Rot. Bonds4

About 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide

2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide (PubChem CID 55126066) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide
PubChem CID55126066
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide
SMILESCCC(Br)C(=O)NC(C)c1cc(F)ccc1F
InChIInChI=1S/C12H14BrF2NO/c1-3-10(13)12(17)16-7(2)9-6-8(14)4-5-11(9)15/h4-7,10H,3H2,1-2H3,(H,16,17)
InChIKeyDSXDHPYTMDIFKZ-UHFFFAOYSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.32
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

(2S)-2-amino-N-[1-(2,5-difluorophenyl)ethyl]butanamide
CID 79025345
2-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 81348111
2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 81347208
N-[1-(2,5-difluorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 62852524
N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79195587
2-amino-N-[1-(2,5-difluorophenyl)ethyl]pentanamide
CID 43699624
2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-2-methylpropanamide
CID 114327764
N-[1-(2,5-difluorophenyl)ethyl]-4-fluorobenzamide
CID 60737307
N-[1-(2,5-difluorophenyl)ethyl]-4-hydroxypentanamide
CID 79201225
2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
CID 62994798
(2S)-2-amino-N-[1-(2,4-difluorophenyl)ethyl]butanamide;hydrochloride
CID 119269517
3-bromo-N-[1-(2,5-difluorophenyl)ethyl]-5-methylbenzamide
CID 104852163

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide?
The IUPAC name of 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide (CID 55126066) is 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide.
What is the SMILES notation for 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide?
The canonical SMILES for 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide is CCC(Br)C(=O)NC(C)c1cc(F)ccc1F.
What is the InChIKey of 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide?
The InChIKey is DSXDHPYTMDIFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c1-3-10(13)12(17)16-7(2)9-6-8(14)4-5-11(9)15/h4-7,10H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide?
2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide has a molecular weight of 306.15 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide is sourced from PubChem (CID 55126066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).