4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid

C13H16F2N2O2 — CID 117428801

IUPAC4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid
SMILESCN1CC(CN)CC1c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H16F2N2O2/c1-17-6-7(5-16)2-11(17)12-9(14)3-8(13(18)19)4-10(12)15/h3-4,7,11H,2,5-6,16H2,1H3,(H,18,19)
InChIKeyRHEBQEXLNNPSQC-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.61
Rot. Bonds3

About 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid

4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid (PubChem CID 117428801) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid
PubChem CID117428801
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid
SMILESCN1CC(CN)CC1c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H16F2N2O2/c1-17-6-7(5-16)2-11(17)12-9(14)3-8(13(18)19)4-10(12)15/h3-4,7,11H,2,5-6,16H2,1H3,(H,18,19)
InChIKeyRHEBQEXLNNPSQC-UHFFFAOYSA-N
XLogP1.61
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid (CID 117428801) is 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid is CN1CC(CN)CC1c1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid?
The InChIKey is RHEBQEXLNNPSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-17-6-7(5-16)2-11(17)12-9(14)3-8(13(18)19)4-10(12)15/h3-4,7,11H,2,5-6,16H2,1H3,(H,18,19).
What are the key properties of 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid?
4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid has a molecular weight of 270.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 117428801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).