4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid

C12H10F3NO3 — CID 122108112

IUPAC4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid
SMILESCC1(C(=O)Nc2ccc(C(=O)O)cc2F)CC1(F)F
InChIInChI=1S/C12H10F3NO3/c1-11(5-12(11,14)15)10(19)16-8-3-2-6(9(17)18)4-7(8)13/h2-4H,5H2,1H3,(H,16,19)(H,17,18)
InChIKeyZWTUWSXIYZGEEX-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.51
Rot. Bonds3

About 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid

4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid (PubChem CID 122108112) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid
PubChem CID122108112
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid
SMILESCC1(C(=O)Nc2ccc(C(=O)O)cc2F)CC1(F)F
InChIInChI=1S/C12H10F3NO3/c1-11(5-12(11,14)15)10(19)16-8-3-2-6(9(17)18)4-7(8)13/h2-4H,5H2,1H3,(H,16,19)(H,17,18)
InChIKeyZWTUWSXIYZGEEX-UHFFFAOYSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid
CID 63187702
3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid
CID 103968357
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775
4-[(4-amino-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 63189025
4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid
CID 120530218
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
CID 122108113
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-fluorobenzoic acid
CID 79811676
3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid
CID 112555172

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid (CID 122108112) is 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid is CC1(C(=O)Nc2ccc(C(=O)O)cc2F)CC1(F)F.
What is the InChIKey of 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is ZWTUWSXIYZGEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-11(5-12(11,14)15)10(19)16-8-3-2-6(9(17)18)4-7(8)13/h2-4H,5H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid?
4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 273.21 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 122108112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).