2-(diethylcarbamoylamino)-6-fluorobenzoic acid

C12H15FN2O3 — CID 61187513

IUPAC2-(diethylcarbamoylamino)-6-fluorobenzoic acid
SMILESCCN(CC)C(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-3-15(4-2)12(18)14-9-7-5-6-8(13)10(9)11(16)17/h5-7H,3-4H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyOOHFHPUGNLMBKD-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.40
Rot. Bonds4

About 2-(diethylcarbamoylamino)-6-fluorobenzoic acid

2-(diethylcarbamoylamino)-6-fluorobenzoic acid (PubChem CID 61187513) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-(diethylcarbamoylamino)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoylamino)-6-fluorobenzoic acid
PubChem CID61187513
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-(diethylcarbamoylamino)-6-fluorobenzoic acid
SMILESCCN(CC)C(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-3-15(4-2)12(18)14-9-7-5-6-8(13)10(9)11(16)17/h5-7H,3-4H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyOOHFHPUGNLMBKD-UHFFFAOYSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61202324
2-fluoro-6-(3-methylpentanoylamino)benzoic acid
CID 114873617
2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-6-fluorobenzoic acid
CID 61208825
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-fluoro-6-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63860051
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
2-[[butyl(ethyl)carbamoyl]amino]-6-chlorobenzoic acid
CID 63723127
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857
2-benzamido-6-fluorobenzoic acid
CID 13389963
2-(2-aminopropanoylamino)-6-fluorobenzoic acid
CID 61156859
3-(2-amino-4-fluorophenyl)-1,1-diethylurea
CID 79154224

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoylamino)-6-fluorobenzoic acid?
The IUPAC name of 2-(diethylcarbamoylamino)-6-fluorobenzoic acid (CID 61187513) is 2-(diethylcarbamoylamino)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(diethylcarbamoylamino)-6-fluorobenzoic acid?
The canonical SMILES for 2-(diethylcarbamoylamino)-6-fluorobenzoic acid is CCN(CC)C(=O)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-(diethylcarbamoylamino)-6-fluorobenzoic acid?
The InChIKey is OOHFHPUGNLMBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-3-15(4-2)12(18)14-9-7-5-6-8(13)10(9)11(16)17/h5-7H,3-4H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-(diethylcarbamoylamino)-6-fluorobenzoic acid?
2-(diethylcarbamoylamino)-6-fluorobenzoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoylamino)-6-fluorobenzoic acid is sourced from PubChem (CID 61187513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).