3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid

C14H17F2NO2 — CID 107418977

IUPAC3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
SMILESCC1CCCC1CNc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C14H17F2NO2/c1-8-3-2-4-9(8)7-17-13-11(15)5-10(14(18)19)6-12(13)16/h5-6,8-9,17H,2-4,7H2,1H3,(H,18,19)
InChIKeyMNOAUEQWLKIIIA-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.51
Rot. Bonds4

About 3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid

3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid (PubChem CID 107418977) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
PubChem CID107418977
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
SMILESCC1CCCC1CNc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C14H17F2NO2/c1-8-3-2-4-9(8)7-17-13-11(15)5-10(14(18)19)6-12(13)16/h5-6,8-9,17H,2-4,7H2,1H3,(H,18,19)
InChIKeyMNOAUEQWLKIIIA-UHFFFAOYSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid (CID 107418977) is 3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid is CC1CCCC1CNc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid?
The InChIKey is MNOAUEQWLKIIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-8-3-2-4-9(8)7-17-13-11(15)5-10(14(18)19)6-12(13)16/h5-6,8-9,17H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid?
3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid has a molecular weight of 269.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid is sourced from PubChem (CID 107418977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).