4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid

C13H14F2N2O4 — CID 62866631

IUPAC4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCO1)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H14F2N2O4/c14-9-4-8(12(18)19)11(5-10(9)15)17-13(20)16-6-7-2-1-3-21-7/h4-5,7H,1-3,6H2,(H,18,19)(H2,16,17,20)
InChIKeyVSHVTCAXKLPGQY-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.96
Rot. Bonds4

About 4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid

4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 62866631) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID62866631
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCO1)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H14F2N2O4/c14-9-4-8(12(18)19)11(5-10(9)15)17-13(20)16-6-7-2-1-3-21-7/h4-5,7H,1-3,6H2,(H,18,19)(H2,16,17,20)
InChIKeyVSHVTCAXKLPGQY-UHFFFAOYSA-N
XLogP1.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194342
4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80584269
2-hydroxy-4-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 61191613
2,5-difluoro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 134050539
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95597199
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597200
4,5-difluoro-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7391199
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47223543

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid (CID 62866631) is 4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCCO1)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is VSHVTCAXKLPGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-9-4-8(12(18)19)11(5-10(9)15)17-13(20)16-6-7-2-1-3-21-7/h4-5,7H,1-3,6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid?
4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 300.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62866631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).