4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid

C16H16FNO2 — CID 82306613

IUPAC4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid
SMILESCCc1cccc(C)c1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H16FNO2/c1-3-11-6-4-5-10(2)15(11)18-14-8-7-12(16(19)20)9-13(14)17/h4-9,18H,3H2,1-2H3,(H,19,20)
InChIKeyLNKVCGQUPSPRJK-UHFFFAOYSA-N
MW273.31 g/mol
LogP4.14
Rot. Bonds4

About 4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid

4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid (PubChem CID 82306613) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid
PubChem CID82306613
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid
SMILESCCc1cccc(C)c1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H16FNO2/c1-3-11-6-4-5-10(2)15(11)18-14-8-7-12(16(19)20)9-13(14)17/h4-9,18H,3H2,1-2H3,(H,19,20)
InChIKeyLNKVCGQUPSPRJK-UHFFFAOYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(2-ethyl-6-methylanilino)benzoic acid
CID 63528499
3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid
CID 63189842
1-(2,4-difluorophenyl)-3-(2-ethyl-6-methylphenyl)urea
CID 108991584
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
2-(2,4-difluoroanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-5-carboxamide
CID 109267749
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378
4-(2-ethyl-6-methylanilino)-2,3-difluorobenzonitrile
CID 107933149
N-(2,4-difluorophenyl)-2-(2-ethyl-6-methylanilino)acetamide
CID 33004326
6-(2-ethyl-6-methylanilino)-2-methylpyrimidine-4-carboxylic acid
CID 82306131
4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934360

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid?
The IUPAC name of 4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid (CID 82306613) is 4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid is CCc1cccc(C)c1Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid?
The InChIKey is LNKVCGQUPSPRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-3-11-6-4-5-10(2)15(11)18-14-8-7-12(16(19)20)9-13(14)17/h4-9,18H,3H2,1-2H3,(H,19,20).
What are the key properties of 4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid?
4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid has a molecular weight of 273.31 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 82306613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).