4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide

C12H16ClFN2O — CID 119330269

IUPAC4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCN)c1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O/c1-8(16-12(17)3-2-6-15)10-5-4-9(14)7-11(10)13/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyMLYKLWUHWAIHCZ-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.40
Rot. Bonds5

About 4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide

4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide (PubChem CID 119330269) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide
PubChem CID119330269
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCN)c1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O/c1-8(16-12(17)3-2-6-15)10-5-4-9(14)7-11(10)13/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyMLYKLWUHWAIHCZ-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119330268
6-amino-N-[1-(2-chlorophenyl)ethyl]hexanamide
CID 51041452
7-amino-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]heptanamide;hydrochloride
CID 119686390
4-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 81350119
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112
N-[1-(2,4-difluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686258
3-[1-(2-chloro-4-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 122002830
3-(4-chlorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 43035582
2-[1-(2-chloro-4-fluorophenyl)ethylamino]oxyacetamide
CID 112673275
4-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]butanamide
CID 119324659
6-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]hexanamide
CID 81366520
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81378925

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide?
The IUPAC name of 4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide (CID 119330269) is 4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide.
What is the SMILES notation for 4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide?
The canonical SMILES for 4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide is CC(NC(=O)CCCN)c1ccc(F)cc1Cl.
What is the InChIKey of 4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide?
The InChIKey is MLYKLWUHWAIHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-8(16-12(17)3-2-6-15)10-5-4-9(14)7-11(10)13/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide?
4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide has a molecular weight of 258.72 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide is sourced from PubChem (CID 119330269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).