4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid

C16H15FN2O3 — CID 108901120

IUPAC4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1cccc(F)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15FN2O3/c17-13-3-1-2-11(10-13)8-9-18-16(22)19-14-6-4-12(5-7-14)15(20)21/h1-7,10H,8-9H2,(H,20,21)(H2,18,19,22)
InChIKeyNHTXXDIASBNFRN-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.89
Rot. Bonds5

About 4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid

4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid (PubChem CID 108901120) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
PubChem CID108901120
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1cccc(F)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15FN2O3/c17-13-3-1-2-11(10-13)8-9-18-16(22)19-14-6-4-12(5-7-14)15(20)21/h1-7,10H,8-9H2,(H,20,21)(H2,18,19,22)
InChIKeyNHTXXDIASBNFRN-UHFFFAOYSA-N
XLogP2.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 11573369
N-[3-[2-(3-fluorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 51290594
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416397
4-[[2-(3-fluorophenyl)acetyl]amino]benzoic acid
CID 18070264
1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
1-(3-fluoro-4-methylsulfinylphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 71865565
1-(2,4-difluorophenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 46647390
1-[2-(3-fluorophenyl)ethyl]-3-(5-hydroxynaphthalen-1-yl)urea
CID 108901146
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
CID 108891296

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid (CID 108901120) is 4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid is O=C(NCCc1cccc(F)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid?
The InChIKey is NHTXXDIASBNFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c17-13-3-1-2-11(10-13)8-9-18-16(22)19-14-6-4-12(5-7-14)15(20)21/h1-7,10H,8-9H2,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid?
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid has a molecular weight of 302.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 108901120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).