2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid

C14H18FNO2 — CID 79511448

IUPAC2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid
SMILESCC1CCC(Nc2cccc(F)c2C(=O)O)C1C
InChIInChI=1S/C14H18FNO2/c1-8-6-7-11(9(8)2)16-12-5-3-4-10(15)13(12)14(17)18/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyUPNFVFUWSZBCFS-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.37
Rot. Bonds3

About 2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid

2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid (PubChem CID 79511448) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid
PubChem CID79511448
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid
SMILESCC1CCC(Nc2cccc(F)c2C(=O)O)C1C
InChIInChI=1S/C14H18FNO2/c1-8-6-7-11(9(8)2)16-12-5-3-4-10(15)13(12)14(17)18/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyUPNFVFUWSZBCFS-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid (CID 79511448) is 2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid is CC1CCC(Nc2cccc(F)c2C(=O)O)C1C.
What is the InChIKey of 2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid?
The InChIKey is UPNFVFUWSZBCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-8-6-7-11(9(8)2)16-12-5-3-4-10(15)13(12)14(17)18/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid?
2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid has a molecular weight of 251.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid is sourced from PubChem (CID 79511448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).