1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C17H25FN2O — CID 108904384

IUPAC1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)N/C=C/c1ccccc1F
InChIInChI=1S/C17H25FN2O/c1-16(2,3)12-17(4,5)20-15(21)19-11-10-13-8-6-7-9-14(13)18/h6-11H,12H2,1-5H3,(H2,19,20,21)/b11-10+
InChIKeyMJTFQGQZMDFSRN-ZHACJKMWSA-N
MW292.40 g/mol
LogP4.31
Rot. Bonds4

About 1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 108904384) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID108904384
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)N/C=C/c1ccccc1F
InChIInChI=1S/C17H25FN2O/c1-16(2,3)12-17(4,5)20-15(21)19-11-10-13-8-6-7-9-14(13)18/h6-11H,12H2,1-5H3,(H2,19,20,21)/b11-10+
InChIKeyMJTFQGQZMDFSRN-ZHACJKMWSA-N
XLogP4.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(E)-2-phenylethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108903266
1-ethyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904341
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108908849
1-[(E)-2-(2-chlorophenyl)ethenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 108904876
1-[(E)-2-(2-fluorophenyl)ethenyl]-3-[(2-methylphenyl)methyl]urea
CID 108904515
4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
CID 108904347
2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 1241760
1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904312
1-(2-chlorophenyl)-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904209
1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(4-methyl-2-pyridinyl)urea
CID 108904487
1-(2,3-dimethylphenyl)-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904298
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904241

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 108904384) is 1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)N/C=C/c1ccccc1F.
What is the InChIKey of 1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is MJTFQGQZMDFSRN-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-16(2,3)12-17(4,5)20-15(21)19-11-10-13-8-6-7-9-14(13)18/h6-11H,12H2,1-5H3,(H2,19,20,21)/b11-10+.
What are the key properties of 1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 292.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 108904384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).