4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid

C14H18F2N2O3 — CID 62866986

IUPAC4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
SMILESCCC(C)C(C)NC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-4-7(2)8(3)17-14(21)18-12-6-11(16)10(15)5-9(12)13(19)20/h5-8H,4H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyVVLRSDYLHMGCSX-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.22
Rot. Bonds5

About 4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid

4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid (PubChem CID 62866986) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
PubChem CID62866986
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
SMILESCCC(C)C(C)NC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-4-7(2)8(3)17-14(21)18-12-6-11(16)10(15)5-9(12)13(19)20/h5-8H,4H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyVVLRSDYLHMGCSX-UHFFFAOYSA-N
XLogP3.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid
CID 62865745
4,5-difluoro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 62865537
4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185795
5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185797
4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid
CID 62866805
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 62865574
4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 62865365
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183430

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid (CID 62866986) is 4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid is CCC(C)C(C)NC(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is VVLRSDYLHMGCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-4-7(2)8(3)17-14(21)18-12-6-11(16)10(15)5-9(12)13(19)20/h5-8H,4H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid?
4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62866986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).