4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid

C16H21F2NO2 — CID 63539369

IUPAC4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid
SMILESCCC(Nc1c(F)cc(C(=O)O)cc1F)C1CCCCC1
InChIInChI=1S/C16H21F2NO2/c1-2-14(10-6-4-3-5-7-10)19-15-12(17)8-11(16(20)21)9-13(15)18/h8-10,14,19H,2-7H2,1H3,(H,20,21)
InChIKeyGBQLCPQSMVMFOQ-UHFFFAOYSA-N
MW297.34 g/mol
LogP4.43
Rot. Bonds5

About 4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid

4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid (PubChem CID 63539369) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid
PubChem CID63539369
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid
SMILESCCC(Nc1c(F)cc(C(=O)O)cc1F)C1CCCCC1
InChIInChI=1S/C16H21F2NO2/c1-2-14(10-6-4-3-5-7-10)19-15-12(17)8-11(16(20)21)9-13(15)18/h8-10,14,19H,2-7H2,1H3,(H,20,21)
InChIKeyGBQLCPQSMVMFOQ-UHFFFAOYSA-N
XLogP4.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid (CID 63539369) is 4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid is CCC(Nc1c(F)cc(C(=O)O)cc1F)C1CCCCC1.
What is the InChIKey of 4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid?
The InChIKey is GBQLCPQSMVMFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-2-14(10-6-4-3-5-7-10)19-15-12(17)8-11(16(20)21)9-13(15)18/h8-10,14,19H,2-7H2,1H3,(H,20,21).
What are the key properties of 4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid?
4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid has a molecular weight of 297.34 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid is sourced from PubChem (CID 63539369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).