2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid

C13H16F2N2O4 — CID 61425390

IUPAC2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
SMILESCCCN(CCO)C(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H16F2N2O4/c1-2-3-17(4-5-18)13(21)16-11-6-8(12(19)20)9(14)7-10(11)15/h6-7,18H,2-5H2,1H3,(H,16,21)(H,19,20)
InChIKeyGFALNJGUFSLVHR-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.90
Rot. Bonds6

About 2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid

2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid (PubChem CID 61425390) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
PubChem CID61425390
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
SMILESCCCN(CCO)C(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H16F2N2O4/c1-2-3-17(4-5-18)13(21)16-11-6-8(12(19)20)9(14)7-10(11)15/h6-7,18H,2-5H2,1H3,(H,16,21)(H,19,20)
InChIKeyGFALNJGUFSLVHR-UHFFFAOYSA-N
XLogP1.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425387
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 111117091
3-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2-methylbenzoic acid
CID 62948763
3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402
2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363
2-(dipropylcarbamoylamino)-5-methylbenzoic acid
CID 61183221
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120739
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
1,1-diethyl-3-(2,4,5-trifluorophenyl)urea
CID 115613885
2-[2-[[2-hydroxyethyl(propyl)carbamoyl]amino]phenyl]acetic acid
CID 62535180
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
CID 63228759
3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 63113612

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid (CID 61425390) is 2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid is CCCN(CCO)C(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
The InChIKey is GFALNJGUFSLVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-2-3-17(4-5-18)13(21)16-11-6-8(12(19)20)9(14)7-10(11)15/h6-7,18H,2-5H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid?
2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid has a molecular weight of 302.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61425390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).