2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid

C12H15FN2O3 — CID 61187180

IUPAC2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
SMILESCCC(C)NC(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-3-7(2)14-12(18)15-9-6-4-5-8(13)10(9)11(16)17/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNQBFMPDVQMXUGI-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.44
Rot. Bonds4

About 2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid

2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid (PubChem CID 61187180) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
PubChem CID61187180
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
SMILESCCC(C)NC(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-3-7(2)14-12(18)15-9-6-4-5-8(13)10(9)11(16)17/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNQBFMPDVQMXUGI-UHFFFAOYSA-N
XLogP2.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid
CID 82939627
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61498833
2-fluoro-6-(3-methylpentanoylamino)benzoic acid
CID 114873617
2-(2-aminopropanoylamino)-6-fluorobenzoic acid
CID 61156859
2-fluoro-6-[1-(furan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61197379
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
2-(2-acetamidopropanoylamino)-6-fluorobenzoic acid
CID 43442727
2-(2-ethylhexanoylamino)-6-fluorobenzoic acid
CID 43442827
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857
1-[(2S)-butan-2-yl]-3-naphthalen-1-ylurea
CID 2241028

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid?
The IUPAC name of 2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid (CID 61187180) is 2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid?
The canonical SMILES for 2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid is CCC(C)NC(=O)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid?
The InChIKey is NQBFMPDVQMXUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-3-7(2)14-12(18)15-9-6-4-5-8(13)10(9)11(16)17/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid?
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid is sourced from PubChem (CID 61187180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).