2-fluoro-4-(hexadecan-2-ylamino)benzoic acid

C23H38FNO2 — CID 20536551

IUPAC2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
SMILESCCCCCCCCCCCCCCC(C)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C23H38FNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)25-20-16-17-21(23(26)27)22(24)18-20/h16-19,25H,3-15H2,1-2H3,(H,26,27)
InChIKeyWWCVCVKOMZPBCH-UHFFFAOYSA-N
MW379.56 g/mol
LogP7.42
Rot. Bonds16

About 2-fluoro-4-(hexadecan-2-ylamino)benzoic acid

2-fluoro-4-(hexadecan-2-ylamino)benzoic acid (PubChem CID 20536551) has the molecular formula C23H38FNO2 and a molecular weight of 379.56 g/mol. Its IUPAC name is 2-fluoro-4-(hexadecan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
PubChem CID20536551
Molecular FormulaC23H38FNO2
Molecular Weight379.56 g/mol
Exact Mass379.29
IUPAC Name2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
SMILESCCCCCCCCCCCCCCC(C)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C23H38FNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)25-20-16-17-21(23(26)27)22(24)18-20/h16-19,25H,3-15H2,1-2H3,(H,26,27)
InChIKeyWWCVCVKOMZPBCH-UHFFFAOYSA-N
XLogP7.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.56
LogP ≤ 57.42
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-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 115485152
N-[2-fluoro-5-(nonan-2-ylamino)phenyl]acetamide
CID 60927482
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid
CID 54376544
2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
CID 115485422
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-chloro-5-(heptan-2-ylamino)benzamide
CID 43713383
2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid
CID 146583768

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(hexadecan-2-ylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(hexadecan-2-ylamino)benzoic acid (CID 20536551) is 2-fluoro-4-(hexadecan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(hexadecan-2-ylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(hexadecan-2-ylamino)benzoic acid is CCCCCCCCCCCCCCC(C)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(hexadecan-2-ylamino)benzoic acid?
The InChIKey is WWCVCVKOMZPBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)25-20-16-17-21(23(26)27)22(24)18-20/h16-19,25H,3-15H2,1-2H3,(H,26,27).
What are the key properties of 2-fluoro-4-(hexadecan-2-ylamino)benzoic acid?
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid has a molecular weight of 379.56 g/mol, XLogP of 7.42, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(hexadecan-2-ylamino)benzoic acid is sourced from PubChem (CID 20536551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).