1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea

C12H14F2N2O — CID 108911187

IUPAC1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea
SMILESCC(C)/C=C/NC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C12H14F2N2O/c1-8(2)5-6-15-12(17)16-11-7-9(13)3-4-10(11)14/h3-8H,1-2H3,(H2,15,16,17)/b6-5+
InChIKeyBVKMIQBXRFYCSV-AATRIKPKSA-N
MW240.25 g/mol
LogP3.26
Rot. Bonds3

About 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea

1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea (PubChem CID 108911187) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea
PubChem CID108911187
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea
SMILESCC(C)/C=C/NC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C12H14F2N2O/c1-8(2)5-6-15-12(17)16-11-7-9(13)3-4-10(11)14/h3-8H,1-2H3,(H2,15,16,17)/b6-5+
InChIKeyBVKMIQBXRFYCSV-AATRIKPKSA-N
XLogP3.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-difluorophenyl)-3-pentan-3-ylurea
CID 47132779
1-(2,5-difluorophenyl)-3-prop-1-en-2-ylurea
CID 108910441
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639
1-(2,5-difluorophenyl)-3-(3-hydroxybutyl)urea
CID 111336755
1-[(E)-2-cyclopentylprop-1-enyl]-3-(2,5-difluorophenyl)urea
CID 108914116
1-[4-(1-aminoethyl)phenyl]-3-(2,5-difluorophenyl)urea
CID 61340178
1-(2,4-dimethoxyphenyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108911046
N-(2,5-difluorophenyl)-2,2-diphenylacetamide
CID 7770336
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
1-(2-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)urea
CID 46860014
1-(2,5-difluorophenyl)-3-(2-ethylphenyl)urea
CID 6465020
(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274967

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea (CID 108911187) is 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea is CC(C)/C=C/NC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea?
The InChIKey is BVKMIQBXRFYCSV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-8(2)5-6-15-12(17)16-11-7-9(13)3-4-10(11)14/h3-8H,1-2H3,(H2,15,16,17)/b6-5+.
What are the key properties of 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea?
1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea has a molecular weight of 240.25 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea is sourced from PubChem (CID 108911187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).