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

C16H16FNO2 — CID 79523101

IUPAC2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid
SMILESCCN(c1cccc(C)c1)c1cccc(F)c1C(=O)O
InChIInChI=1S/C16H16FNO2/c1-3-18(12-7-4-6-11(2)10-12)14-9-5-8-13(17)15(14)16(19)20/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyLSWTWRBLCVCXFE-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.99
Rot. Bonds4

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

2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid (PubChem CID 79523101) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid
PubChem CID79523101
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid
SMILESCCN(c1cccc(C)c1)c1cccc(F)c1C(=O)O
InChIInChI=1S/C16H16FNO2/c1-3-18(12-7-4-6-11(2)10-12)14-9-5-8-13(17)15(14)16(19)20/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyLSWTWRBLCVCXFE-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-(N-ethyl-3-methylanilino)-6-fluorophenyl]ethanol
CID 63371105
2-(N-ethyl-3-methylanilino)-6-fluorobenzonitrile
CID 79512628
3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid
CID 82800688
ethane;N-ethyl-2-methyl-N-(3-methylphenyl)aniline
CID 142266780
4-(N-ethyl-2-fluoroanilino)-2-methylbenzoic acid
CID 62135800
2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid
CID 114888107
2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid
CID 62649705
2-[ethyl(2,2,2-trifluoroethyl)amino]-6-fluorobenzoic acid
CID 79522128
2-(N-ethyl-3-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79396688
2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid
CID 83207079
2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline
CID 107080798
2-(N-ethyl-4-methylanilino)-6-fluorobenzenecarboximidamide
CID 79519640

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid?
The IUPAC name of 2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid (CID 79523101) is 2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid?
The canonical SMILES for 2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid is CCN(c1cccc(C)c1)c1cccc(F)c1C(=O)O.
What is the InChIKey of 2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid?
The InChIKey is LSWTWRBLCVCXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-3-18(12-7-4-6-11(2)10-12)14-9-5-8-13(17)15(14)16(19)20/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid?
2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid is sourced from PubChem (CID 79523101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).