4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid

C14H18F2N2O2 — CID 79837693

IUPAC4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
SMILESCCN1CCCC1CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H18F2N2O2/c1-2-18-7-3-4-9(18)8-17-11-6-5-10(14(19)20)12(15)13(11)16/h5-6,9,17H,2-4,7-8H2,1H3,(H,19,20)
InChIKeyPBSMZUVQEKQVJG-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.56
Rot. Bonds5

About 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid

4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid (PubChem CID 79837693) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
PubChem CID79837693
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
SMILESCCN1CCCC1CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H18F2N2O2/c1-2-18-7-3-4-9(18)8-17-11-6-5-10(14(19)20)12(15)13(11)16/h5-6,9,17H,2-4,7-8H2,1H3,(H,19,20)
InChIKeyPBSMZUVQEKQVJG-UHFFFAOYSA-N
XLogP2.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid
CID 82800665
6-chloro-2-[(1-ethylpyrrolidin-2-yl)methylamino]pyridine-3-carboxylic acid
CID 63376785
2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 79835103
5-[(1-ethylpyrrolidin-2-yl)methylamino]furan-2-carboxylic acid
CID 55050376
2-[(1-ethylpyrrolidin-2-yl)methylamino]-5-fluorobenzonitrile
CID 63673607
4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid
CID 114096481
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluoropyridin-2-amine
CID 61312935
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
CID 43115512
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
CID 60930598
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 65485563

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid (CID 79837693) is 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid is CCN1CCCC1CNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid?
The InChIKey is PBSMZUVQEKQVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-2-18-7-3-4-9(18)8-17-11-6-5-10(14(19)20)12(15)13(11)16/h5-6,9,17H,2-4,7-8H2,1H3,(H,19,20).
What are the key properties of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid?
4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79837693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).