4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid

C15H19F2NO2 — CID 63538499

IUPAC4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid
SMILESCCC1CCCCC1Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C15H19F2NO2/c1-2-9-5-3-4-6-13(9)18-14-11(16)7-10(15(19)20)8-12(14)17/h7-9,13,18H,2-6H2,1H3,(H,19,20)
InChIKeyQBSSCOFLCZWVFZ-UHFFFAOYSA-N
MW283.32 g/mol
LogP4.04
Rot. Bonds4

About 4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid

4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid (PubChem CID 63538499) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid
PubChem CID63538499
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid
SMILESCCC1CCCCC1Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C15H19F2NO2/c1-2-9-5-3-4-6-13(9)18-14-11(16)7-10(15(19)20)8-12(14)17/h7-9,13,18H,2-6H2,1H3,(H,19,20)
InChIKeyQBSSCOFLCZWVFZ-UHFFFAOYSA-N
XLogP4.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid (CID 63538499) is 4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid is CCC1CCCCC1Nc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid?
The InChIKey is QBSSCOFLCZWVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-2-9-5-3-4-6-13(9)18-14-11(16)7-10(15(19)20)8-12(14)17/h7-9,13,18H,2-6H2,1H3,(H,19,20).
What are the key properties of 4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid?
4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid has a molecular weight of 283.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 63538499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).