2-fluoro-4-(hexylamino)benzoic acid

C13H18FNO2 — CID 115485484

IUPAC2-fluoro-4-(hexylamino)benzoic acid
SMILESCCCCCCNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-2-3-4-5-8-15-10-6-7-11(13(16)17)12(14)9-10/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)
InChIKeyLWZXEDJHSFQNES-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.52
Rot. Bonds7

About 2-fluoro-4-(hexylamino)benzoic acid

2-fluoro-4-(hexylamino)benzoic acid (PubChem CID 115485484) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-fluoro-4-(hexylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(hexylamino)benzoic acid
PubChem CID115485484
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-fluoro-4-(hexylamino)benzoic acid
SMILESCCCCCCNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-2-3-4-5-8-15-10-6-7-11(13(16)17)12(14)9-10/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)
InChIKeyLWZXEDJHSFQNES-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.52
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

2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
CID 70563593
CID 70563593
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-fluoro-4-(hex-5-ynylamino)benzoic acid
CID 106216760
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
N-decyl-3-fluoro-4-methylaniline
CID 63488478
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617
2-fluoro-4-nonylbenzoic acid
CID 57292315
2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate
CID 20536504
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(hexylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(hexylamino)benzoic acid (CID 115485484) is 2-fluoro-4-(hexylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(hexylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(hexylamino)benzoic acid is CCCCCCNc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(hexylamino)benzoic acid?
The InChIKey is LWZXEDJHSFQNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-2-3-4-5-8-15-10-6-7-11(13(16)17)12(14)9-10/h6-7,9,15H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-(hexylamino)benzoic acid?
2-fluoro-4-(hexylamino)benzoic acid has a molecular weight of 239.29 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(hexylamino)benzoic acid is sourced from PubChem (CID 115485484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).