1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea

C12H13F3N2O — CID 113466196

IUPAC1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-2-3-7-16-11(18)17-10-6-4-5-9(8-10)12(13,14)15/h2,4-6,8H,1,3,7H2,(H2,16,17,18)
InChIKeyPPZKIUBGIHJLNW-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.40
Rot. Bonds4

About 1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea

1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 113466196) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID113466196
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-2-3-7-16-11(18)17-10-6-4-5-9(8-10)12(13,14)15/h2,4-6,8H,1,3,7H2,(H2,16,17,18)
InChIKeyPPZKIUBGIHJLNW-UHFFFAOYSA-N
XLogP3.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
3-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109012118
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376
1-(3-cyclopropyl-3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 71787561
1-[2-(2-fluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112970275
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea (CID 113466196) is 1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea is C=CCCNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PPZKIUBGIHJLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-2-3-7-16-11(18)17-10-6-4-5-9(8-10)12(13,14)15/h2,4-6,8H,1,3,7H2,(H2,16,17,18).
What are the key properties of 1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea?
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 258.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 113466196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).