3-butyl-1-(4-fluorophenyl)-1-methylurea

C12H17FN2O — CID 115588404

IUPAC3-butyl-1-(4-fluorophenyl)-1-methylurea
SMILESCCCCNC(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C12H17FN2O/c1-3-4-9-14-12(16)15(2)11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyZSEJALDIPDRGOV-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.77
Rot. Bonds4

About 3-butyl-1-(4-fluorophenyl)-1-methylurea

3-butyl-1-(4-fluorophenyl)-1-methylurea (PubChem CID 115588404) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-butyl-1-(4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name3-butyl-1-(4-fluorophenyl)-1-methylurea
PubChem CID115588404
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name3-butyl-1-(4-fluorophenyl)-1-methylurea
SMILESCCCCNC(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C12H17FN2O/c1-3-4-9-14-12(16)15(2)11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyZSEJALDIPDRGOV-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145944
2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221688
3-butyl-1-(2-hydroxyphenyl)-1-methylurea
CID 14025265
[3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid
CID 11673237
3-butyl-1-methyl-1-(2-methylphenyl)urea
CID 116655391
1-(4-fluorophenyl)-1-methyl-3-propan-2-ylurea
CID 115588406
3-butyl-1-(butylcarbamoyl)-1-methylurea
CID 173294648
3-butyl-1-(2-hydroxy-4-methylphenyl)-1-methylurea
CID 14025266
1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
CID 42704493
N-butyl-2-(4-fluorophenyl)-3-methylbutanamide
CID 110316809
N-[2-(butylamino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112990632
1-butyl-3-(4-fluorophenyl)iminourea
CID 57337533

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(4-fluorophenyl)-1-methylurea?
The IUPAC name of 3-butyl-1-(4-fluorophenyl)-1-methylurea (CID 115588404) is 3-butyl-1-(4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 3-butyl-1-(4-fluorophenyl)-1-methylurea?
The canonical SMILES for 3-butyl-1-(4-fluorophenyl)-1-methylurea is CCCCNC(=O)N(C)c1ccc(F)cc1.
What is the InChIKey of 3-butyl-1-(4-fluorophenyl)-1-methylurea?
The InChIKey is ZSEJALDIPDRGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-3-4-9-14-12(16)15(2)11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16).
What are the key properties of 3-butyl-1-(4-fluorophenyl)-1-methylurea?
3-butyl-1-(4-fluorophenyl)-1-methylurea has a molecular weight of 224.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 115588404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).