4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid

C13H15F3N2O3 — CID 63227545

IUPAC4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccc(C(=O)O)cc1)NCCC(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)6-8-18-12(21)17-7-5-9-1-3-10(4-2-9)11(19)20/h1-4H,5-8H2,(H,19,20)(H2,17,18,21)
InChIKeyLPOMHOCLMRIHLT-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.18
Rot. Bonds6

About 4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid

4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid (PubChem CID 63227545) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid
PubChem CID63227545
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccc(C(=O)O)cc1)NCCC(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)6-8-18-12(21)17-7-5-9-1-3-10(4-2-9)11(19)20/h1-4H,5-8H2,(H,19,20)(H2,17,18,21)
InChIKeyLPOMHOCLMRIHLT-UHFFFAOYSA-N
XLogP2.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid
CID 113303891
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
1-[2-(4-fluorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 115575958
4-[2-(2-methoxypropylcarbamoylamino)ethyl]benzoic acid
CID 102699691
4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid
CID 80584030
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 161150269
4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 62837304
4-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 43233765
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
CID 75415241

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid (CID 63227545) is 4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid is O=C(NCCc1ccc(C(=O)O)cc1)NCCC(F)(F)F.
What is the InChIKey of 4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid?
The InChIKey is LPOMHOCLMRIHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)6-8-18-12(21)17-7-5-9-1-3-10(4-2-9)11(19)20/h1-4H,5-8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid?
4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid is sourced from PubChem (CID 63227545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).