4-(2-ethylhexylamino)-3-fluorobenzoic acid

C15H22FNO2 — CID 114004413

IUPAC4-(2-ethylhexylamino)-3-fluorobenzoic acid
SMILESCCCCC(CC)CNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H22FNO2/c1-3-5-6-11(4-2)10-17-14-8-7-12(15(18)19)9-13(14)16/h7-9,11,17H,3-6,10H2,1-2H3,(H,18,19)
InChIKeyYQDOROXHMFNVGX-UHFFFAOYSA-N
MW267.34 g/mol
LogP4.15
Rot. Bonds8

About 4-(2-ethylhexylamino)-3-fluorobenzoic acid

4-(2-ethylhexylamino)-3-fluorobenzoic acid (PubChem CID 114004413) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-(2-ethylhexylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-ethylhexylamino)-3-fluorobenzoic acid
PubChem CID114004413
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name4-(2-ethylhexylamino)-3-fluorobenzoic acid
SMILESCCCCC(CC)CNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H22FNO2/c1-3-5-6-11(4-2)10-17-14-8-7-12(15(18)19)9-13(14)16/h7-9,11,17H,3-6,10H2,1-2H3,(H,18,19)
InChIKeyYQDOROXHMFNVGX-UHFFFAOYSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-(2-ethylhexyl)-2-fluoroaniline
CID 55197144
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
N-(2-ethylhexyl)-2,3-difluoroaniline
CID 63490651
2-bromo-6-(2-ethylhexylamino)benzoic acid
CID 107818214
2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline
CID 107816448
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592581
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226
3-(1-aminopentyl)-4-fluorobenzoic acid
CID 138110302
4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid
CID 62711868

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexylamino)-3-fluorobenzoic acid?
The IUPAC name of 4-(2-ethylhexylamino)-3-fluorobenzoic acid (CID 114004413) is 4-(2-ethylhexylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2-ethylhexylamino)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2-ethylhexylamino)-3-fluorobenzoic acid is CCCCC(CC)CNc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(2-ethylhexylamino)-3-fluorobenzoic acid?
The InChIKey is YQDOROXHMFNVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-3-5-6-11(4-2)10-17-14-8-7-12(15(18)19)9-13(14)16/h7-9,11,17H,3-6,10H2,1-2H3,(H,18,19).
What are the key properties of 4-(2-ethylhexylamino)-3-fluorobenzoic acid?
4-(2-ethylhexylamino)-3-fluorobenzoic acid has a molecular weight of 267.34 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 114004413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).