4-fluoro-3-(heptylamino)benzoic acid

C14H20FNO2 — CID 43728150

IUPAC4-fluoro-3-(heptylamino)benzoic acid
SMILESCCCCCCCNc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H20FNO2/c1-2-3-4-5-6-9-16-13-10-11(14(17)18)7-8-12(13)15/h7-8,10,16H,2-6,9H2,1H3,(H,17,18)
InChIKeyJWORMBMQJKGPQW-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.91
Rot. Bonds8

About 4-fluoro-3-(heptylamino)benzoic acid

4-fluoro-3-(heptylamino)benzoic acid (PubChem CID 43728150) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-fluoro-3-(heptylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(heptylamino)benzoic acid
PubChem CID43728150
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name4-fluoro-3-(heptylamino)benzoic acid
SMILESCCCCCCCNc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H20FNO2/c1-2-3-4-5-6-9-16-13-10-11(14(17)18)7-8-12(13)15/h7-8,10,16H,2-6,9H2,1H3,(H,17,18)
InChIKeyJWORMBMQJKGPQW-UHFFFAOYSA-N
XLogP3.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721
3-hydroxy-4-(octylamino)benzoic acid
CID 22040304
2,5-difluoro-N-hexylaniline
CID 28877091
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851
4-(3-fluorophenyl)-3-(pentylamino)benzoic acid
CID 126635244
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
2-amino-3-fluoro-6-(hexylamino)benzoic acid
CID 83207621
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(heptylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(heptylamino)benzoic acid (CID 43728150) is 4-fluoro-3-(heptylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(heptylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(heptylamino)benzoic acid is CCCCCCCNc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(heptylamino)benzoic acid?
The InChIKey is JWORMBMQJKGPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-2-3-4-5-6-9-16-13-10-11(14(17)18)7-8-12(13)15/h7-8,10,16H,2-6,9H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-(heptylamino)benzoic acid?
4-fluoro-3-(heptylamino)benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(heptylamino)benzoic acid is sourced from PubChem (CID 43728150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).