4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid

C13H14F2N2O3 — CID 79400805

IUPAC4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid
SMILESO=C(CCNc1c(F)cc(C(=O)O)cc1F)NC1CC1
InChIInChI=1S/C13H14F2N2O3/c14-9-5-7(13(19)20)6-10(15)12(9)16-4-3-11(18)17-8-1-2-8/h5-6,8,16H,1-4H2,(H,17,18)(H,19,20)
InChIKeyAPSCMMXKWBIZNR-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.74
Rot. Bonds6

About 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid

4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid (PubChem CID 79400805) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid
PubChem CID79400805
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid
SMILESO=C(CCNc1c(F)cc(C(=O)O)cc1F)NC1CC1
InChIInChI=1S/C13H14F2N2O3/c14-9-5-7(13(19)20)6-10(15)12(9)16-4-3-11(18)17-8-1-2-8/h5-6,8,16H,1-4H2,(H,17,18)(H,19,20)
InChIKeyAPSCMMXKWBIZNR-UHFFFAOYSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide
CID 86780542
4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid
CID 107690083
4-[2-(cyclopentylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
CID 79884320
N-cyclopropyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 79393988
N-[2-(cyclopropylamino)-2-oxoethyl]-3,5-difluoro-4-(methylamino)benzamide
CID 63184835
N-cycloheptyl-3-(3,4-difluoroanilino)propanamide
CID 109031550
3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid
CID 63183538
3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid
CID 64910671
5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]furan-3-carboxylic acid
CID 113432372
6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447399
3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 63187608
N-cyclopropyl-3-[2,6-di(propan-2-yl)anilino]propanamide
CID 109011766

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid (CID 79400805) is 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid is O=C(CCNc1c(F)cc(C(=O)O)cc1F)NC1CC1.
What is the InChIKey of 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid?
The InChIKey is APSCMMXKWBIZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-9-5-7(13(19)20)6-10(15)12(9)16-4-3-11(18)17-8-1-2-8/h5-6,8,16H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid?
4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid has a molecular weight of 284.26 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 79400805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).