1-tert-butyl-3-[(4-fluorophenyl)methyl]urea

C12H17FN2O — CID 59397344

IUPAC1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)(C)NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H17FN2O/c1-12(2,3)15-11(16)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H2,14,15,16)
InChIKeyCKNKBECXQPFSJA-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.42
Rot. Bonds2

About 1-tert-butyl-3-[(4-fluorophenyl)methyl]urea

1-tert-butyl-3-[(4-fluorophenyl)methyl]urea (PubChem CID 59397344) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
PubChem CID59397344
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)(C)NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H17FN2O/c1-12(2,3)15-11(16)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H2,14,15,16)
InChIKeyCKNKBECXQPFSJA-UHFFFAOYSA-N
XLogP2.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108896929
1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108867688
1-N'-tert-butyl-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975813
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
1-tert-butyl-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 110774966
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
1-tert-butyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 110774962
1-[(4-fluorophenyl)methyl]-3-(1-hydroxy-4,4-dimethylpentan-3-yl)urea
CID 47815623
1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea
CID 110668194
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(4-fluorophenyl)methyl]urea (CID 59397344) is 1-tert-butyl-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(4-fluorophenyl)methyl]urea is CC(C)(C)NC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is CKNKBECXQPFSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-12(2,3)15-11(16)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-[(4-fluorophenyl)methyl]urea?
1-tert-butyl-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 224.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 59397344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).