1,1-diethyl-3-[(4-fluorophenyl)methyl]urea

C12H17FN2O — CID 3851579

IUPAC1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
SMILESCCN(CC)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H17FN2O/c1-3-15(4-2)12(16)14-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyLOQACNAQFXSCSL-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.38
Rot. Bonds4

About 1,1-diethyl-3-[(4-fluorophenyl)methyl]urea

1,1-diethyl-3-[(4-fluorophenyl)methyl]urea (PubChem CID 3851579) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 1,1-diethyl-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
PubChem CID3851579
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
SMILESCCN(CC)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H17FN2O/c1-3-15(4-2)12(16)14-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyLOQACNAQFXSCSL-UHFFFAOYSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115593148
N,N-diethyl-2-[(4-fluorophenyl)methylamino]acetamide
CID 28581599
1,1-diethyl-3-[(4-methoxyphenyl)methyl]urea
CID 2988168
3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)urea
CID 44756384
3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108867664
3-[(2,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115598131
N'-benzyl-N'-ethyl-N-[(4-fluorophenyl)methyl]oxamide
CID 108523264
N'-ethyl-N-[(4-fluorophenyl)methyl]-N'-(2-hydroxy-2-methylpropyl)oxamide
CID 111596241
4-N,4-N-diethyl-1-N-[(4-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148420
1-ethyl-1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]urea
CID 110895646
3-[ethyl-[(4-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 106900417

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1,1-diethyl-3-[(4-fluorophenyl)methyl]urea (CID 3851579) is 1,1-diethyl-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[(4-fluorophenyl)methyl]urea is CCN(CC)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1,1-diethyl-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is LOQACNAQFXSCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-3-15(4-2)12(16)14-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,14,16).
What are the key properties of 1,1-diethyl-3-[(4-fluorophenyl)methyl]urea?
1,1-diethyl-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 224.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 3851579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).