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

C14H17F2NO2 — CID 107419155

IUPAC2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
SMILESCC1CCCC1CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H17F2NO2/c1-8-3-2-4-9(8)7-17-11-6-5-10(14(18)19)12(15)13(11)16/h5-6,8-9,17H,2-4,7H2,1H3,(H,18,19)
InChIKeyZNNIMIMAZPLINY-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.51
Rot. Bonds4

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

2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid (PubChem CID 107419155) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
PubChem CID107419155
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
SMILESCC1CCCC1CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H17F2NO2/c1-8-3-2-4-9(8)7-17-11-6-5-10(14(18)19)12(15)13(11)16/h5-6,8-9,17H,2-4,7H2,1H3,(H,18,19)
InChIKeyZNNIMIMAZPLINY-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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Related Compounds

p-Acetamidobenzoic acid
CID 19266
4-(Dimethylamino)benzoic acid
CID 12092
4-(Hexadecylamino)benzoic acid
CID 47263
4-(Methylamino)benzoic acid
CID 66345
Benzoic acid, 4-(diethylamino)-
CID 79480
Deanol Acetamidobenzoate
CID 19265
4-(Benzylamino)benzoic acid
CID 853546
4-(Piperidin-1-yl)benzoic acid
CID 764599
4-(Butylamino)benzoic acid
CID 95946
4-[(Carboxymethyl)amino]benzoic acid
CID 225483
Ethyl 4-(butylamino)benzoate
CID 66746
4-(Allylamino)benzoic acid
CID 283473

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid (CID 107419155) is 2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid is CC1CCCC1CNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid?
The InChIKey is ZNNIMIMAZPLINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-8-3-2-4-9(8)7-17-11-6-5-10(14(18)19)12(15)13(11)16/h5-6,8-9,17H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid?
2,3-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 2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid is sourced from PubChem (CID 107419155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).