3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid

C12H15FN2O3 — CID 63190192

IUPAC3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
SMILESCC(C)CNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-7(2)6-14-12(18)15-10-4-3-8(11(16)17)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyPYFVNXUHGSPYPO-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.30
Rot. Bonds4

About 3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid

3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid (PubChem CID 63190192) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
PubChem CID63190192
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
SMILESCC(C)CNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-7(2)6-14-12(18)15-10-4-3-8(11(16)17)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyPYFVNXUHGSPYPO-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
CID 63190066
4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid
CID 63189848
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226
3-fluoro-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63187949
3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63188123
3-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 55107408
3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942345

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid (CID 63190192) is 3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid is CC(C)CNC(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid?
The InChIKey is PYFVNXUHGSPYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7(2)6-14-12(18)15-10-4-3-8(11(16)17)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid?
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63190192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).