3-phenylpropylurea;2,2,2-trifluoroacetic acid

C12H15F3N2O3 — CID 162337981

IUPAC3-phenylpropylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O.C2HF3O2/c11-10(13)12-8-4-7-9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-6H,4,7-8H2,(H3,11,12,13);(H,6,7)
InChIKeySUPZGYCOFFVGCA-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.92
Rot. Bonds4

About 3-phenylpropylurea;2,2,2-trifluoroacetic acid

3-phenylpropylurea;2,2,2-trifluoroacetic acid (PubChem CID 162337981) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-phenylpropylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-phenylpropylurea;2,2,2-trifluoroacetic acid
PubChem CID162337981
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name3-phenylpropylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O.C2HF3O2/c11-10(13)12-8-4-7-9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-6H,4,7-8H2,(H3,11,12,13);(H,6,7)
InChIKeySUPZGYCOFFVGCA-UHFFFAOYSA-N
XLogP1.92
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropylurea;hydrochloride
CID 174579396
(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133
3-amino-2,2,3-trimethyl-N-(3-phenylpropyl)butanamide
CID 65269650
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide
CID 3286947
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
3-(dimethylamino)-2,2-difluoro-N-(3-phenylpropyl)propanamide
CID 166390711
(2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid
CID 157301993
2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid
CID 67130810
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
6-amino-4,4-dimethyl-N-(3-phenylpropyl)hexanamide
CID 65290908
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-phenylpropylurea;2,2,2-trifluoroacetic acid (CID 162337981) is 3-phenylpropylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-phenylpropylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-phenylpropylurea;2,2,2-trifluoroacetic acid is NC(=O)NCCCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-phenylpropylurea;2,2,2-trifluoroacetic acid?
The InChIKey is SUPZGYCOFFVGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O.C2HF3O2/c11-10(13)12-8-4-7-9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-6H,4,7-8H2,(H3,11,12,13);(H,6,7).
What are the key properties of 3-phenylpropylurea;2,2,2-trifluoroacetic acid?
3-phenylpropylurea;2,2,2-trifluoroacetic acid has a molecular weight of 292.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162337981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).