2-ethylhexyl 3-amino-4-fluorobenzoate

C15H22FNO2 — CID 63446973

IUPAC2-ethylhexyl 3-amino-4-fluorobenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C15H22FNO2/c1-3-5-6-11(4-2)10-19-15(18)12-7-8-13(16)14(17)9-12/h7-9,11H,3-6,10,17H2,1-2H3
InChIKeyIJZKPGARDNXDTR-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.78
Rot. Bonds7

About 2-ethylhexyl 3-amino-4-fluorobenzoate

2-ethylhexyl 3-amino-4-fluorobenzoate (PubChem CID 63446973) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-ethylhexyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name2-ethylhexyl 3-amino-4-fluorobenzoate
PubChem CID63446973
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name2-ethylhexyl 3-amino-4-fluorobenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C15H22FNO2/c1-3-5-6-11(4-2)10-19-15(18)12-7-8-13(16)14(17)9-12/h7-9,11H,3-6,10,17H2,1-2H3
InChIKeyIJZKPGARDNXDTR-UHFFFAOYSA-N
XLogP3.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
2-ethylhexyl 4-fluorobenzoate
CID 579252
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
2-ethylhexyl 4-formylbenzoate
CID 138566584
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
propyl 3-amino-4-fluorobenzoate
CID 60834719
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate
CID 162345195
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-amino-4-fluorobenzoate?
The IUPAC name of 2-ethylhexyl 3-amino-4-fluorobenzoate (CID 63446973) is 2-ethylhexyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for 2-ethylhexyl 3-amino-4-fluorobenzoate?
The canonical SMILES for 2-ethylhexyl 3-amino-4-fluorobenzoate is CCCCC(CC)COC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 2-ethylhexyl 3-amino-4-fluorobenzoate?
The InChIKey is IJZKPGARDNXDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-3-5-6-11(4-2)10-19-15(18)12-7-8-13(16)14(17)9-12/h7-9,11H,3-6,10,17H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-amino-4-fluorobenzoate?
2-ethylhexyl 3-amino-4-fluorobenzoate has a molecular weight of 267.34 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 63446973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).