1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea

C11H14ClFN2O — CID 2951179

IUPAC1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
SMILESCCC(C)NC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H14ClFN2O/c1-3-7(2)14-11(16)15-8-4-5-10(13)9(12)6-8/h4-7H,3H2,1-2H3,(H2,14,15,16)
InChIKeyXFMSSXKOLHZUGI-UHFFFAOYSA-N
MW244.70 g/mol
LogP3.40
Rot. Bonds3

About 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea

1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 2951179) has the molecular formula C11H14ClFN2O and a molecular weight of 244.70 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
PubChem CID2951179
Molecular FormulaC11H14ClFN2O
Molecular Weight244.70 g/mol
Exact Mass244.08
IUPAC Name1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
SMILESCCC(C)NC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H14ClFN2O/c1-3-7(2)14-11(16)15-8-4-5-10(13)9(12)6-8/h4-7H,3H2,1-2H3,(H2,14,15,16)
InChIKeyXFMSSXKOLHZUGI-UHFFFAOYSA-N
XLogP3.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)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-N'-butan-2-yl-1-N-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108971482
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 109013179
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
N-butan-2-yl-4-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide
CID 54818355
(2S)-2-bromo-N-(3-chloro-4-fluorophenyl)butanamide
CID 92864164
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
1-(1-aminopropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 63731547
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
CID 108991877
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452669

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea (CID 2951179) is 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea is CCC(C)NC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is XFMSSXKOLHZUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O/c1-3-7(2)14-11(16)15-8-4-5-10(13)9(12)6-8/h4-7H,3H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea?
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 244.70 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 2951179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).