N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide

C14H17F2NO2 — CID 112511074

IUPACN-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
SMILESCCC(C)NC(=O)CCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2/c1-3-9(2)17-14(19)7-6-13(18)10-4-5-11(15)12(16)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyRVACOIQYMCEFDM-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.84
Rot. Bonds6

About N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide

N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide (PubChem CID 112511074) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
PubChem CID112511074
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC NameN-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
SMILESCCC(C)NC(=O)CCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2/c1-3-9(2)17-14(19)7-6-13(18)10-4-5-11(15)12(16)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyRVACOIQYMCEFDM-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119364252
4-(3,4-difluorophenyl)-N-[(2R)-2-(ethylamino)propyl]-4-oxobutanamide
CID 120651525
4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide
CID 94269958
N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide
CID 108941925
N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 97014635
N-(2-amino-1-cyclopropylethyl)-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 119614643
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 119598529
[5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid
CID 141172686
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
4-(3,4-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-4-oxobutanamide
CID 78856614
5-(4-bromophenyl)-N-butan-2-yl-5-oxopentanamide
CID 110406862

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide?
The IUPAC name of N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide (CID 112511074) is N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide?
The canonical SMILES for N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide is CCC(C)NC(=O)CCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide?
The InChIKey is RVACOIQYMCEFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-3-9(2)17-14(19)7-6-13(18)10-4-5-11(15)12(16)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,19).
What are the key properties of N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide?
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide has a molecular weight of 269.29 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 112511074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).