2-fluoro-4-(pentylamino)benzoic acid

C12H16FNO2 — CID 115485129

IUPAC2-fluoro-4-(pentylamino)benzoic acid
SMILESCCCCCNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-2-3-4-7-14-9-5-6-10(12(15)16)11(13)8-9/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)
InChIKeyHMYHLYLFGFQEOO-UHFFFAOYSA-N
MW225.26 g/mol
LogP3.13
Rot. Bonds6

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

2-fluoro-4-(pentylamino)benzoic acid (PubChem CID 115485129) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-fluoro-4-(pentylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(pentylamino)benzoic acid
PubChem CID115485129
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name2-fluoro-4-(pentylamino)benzoic acid
SMILESCCCCCNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-2-3-4-7-14-9-5-6-10(12(15)16)11(13)8-9/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)
InChIKeyHMYHLYLFGFQEOO-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 53.13
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-(hexylamino)benzoic acid
CID 115485484
CID 70563593
CID 70563593
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
2-fluoro-4-(hex-5-ynylamino)benzoic acid
CID 106216760
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
CID 114619128

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(pentylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(pentylamino)benzoic acid (CID 115485129) is 2-fluoro-4-(pentylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(pentylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(pentylamino)benzoic acid is CCCCCNc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(pentylamino)benzoic acid?
The InChIKey is HMYHLYLFGFQEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-2-3-4-7-14-9-5-6-10(12(15)16)11(13)8-9/h5-6,8,14H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-4-(pentylamino)benzoic acid?
2-fluoro-4-(pentylamino)benzoic acid has a molecular weight of 225.26 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(pentylamino)benzoic acid is sourced from PubChem (CID 115485129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).