3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide

C13H18ClFN2O — CID 109013179

IUPAC3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide
SMILESCCC(C)NCCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O/c1-3-9(2)16-7-6-13(18)17-10-4-5-12(15)11(14)8-10/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyKUNKGBVCVMYKPZ-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.20
Rot. Bonds6

About 3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide

3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide (PubChem CID 109013179) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide
PubChem CID109013179
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide
SMILESCCC(C)NCCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O/c1-3-9(2)16-7-6-13(18)17-10-4-5-12(15)11(14)8-10/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyKUNKGBVCVMYKPZ-UHFFFAOYSA-N
XLogP3.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2S)-butan-2-yl]amino]-N-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 25418070
3-[[(2R)-butan-2-yl]amino]-N-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 25418065
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
2-(butan-2-ylamino)-N-(4-chloro-3-fluorophenyl)acetamide
CID 54924903
N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide
CID 109013184
N-(4-acetamidophenyl)-3-(3-chloro-4-fluoroanilino)propanamide
CID 109038816
3-(butan-2-ylamino)-N-(4-ethylphenyl)propanamide
CID 109013160
N-(3-chloro-4-fluorophenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038437
1-N'-butan-2-yl-1-N-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108971482
4-amino-N-(3-chloro-4-fluorophenyl)butanamide
CID 22692197
4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
CID 3442191

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide?
The IUPAC name of 3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide (CID 109013179) is 3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for 3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide is CCC(C)NCCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide?
The InChIKey is KUNKGBVCVMYKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-3-9(2)16-7-6-13(18)17-10-4-5-12(15)11(14)8-10/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide?
3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide has a molecular weight of 272.75 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 109013179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).