1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea

C13H18ClFN2O2 — CID 111925894

IUPAC1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
SMILESCCC(CC)(CO)NC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H18ClFN2O2/c1-3-13(4-2,8-18)17-12(19)16-11-7-9(14)5-6-10(11)15/h5-7,18H,3-4,8H2,1-2H3,(H2,16,17,19)
InChIKeyGPGVTSRUNPBSGQ-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.15
Rot. Bonds5

About 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea

1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea (PubChem CID 111925894) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
PubChem CID111925894
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
SMILESCCC(CC)(CO)NC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H18ClFN2O2/c1-3-13(4-2,8-18)17-12(19)16-11-7-9(14)5-6-10(11)15/h5-7,18H,3-4,8H2,1-2H3,(H2,16,17,19)
InChIKeyGPGVTSRUNPBSGQ-UHFFFAOYSA-N
XLogP3.15
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]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-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 62521942
1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
CID 78786317
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791707
N-(5-chloro-2-fluorophenyl)-2-hydroxyacetamide
CID 16769009
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111754586
1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 111976923
2-(4-chlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62520281
2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide
CID 113270498
N-(5-chloro-2-fluorophenyl)-3-hydroxypropanamide
CID 115138756
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea (CID 111925894) is 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea is CCC(CC)(CO)NC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea?
The InChIKey is GPGVTSRUNPBSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-3-13(4-2,8-18)17-12(19)16-11-7-9(14)5-6-10(11)15/h5-7,18H,3-4,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea?
1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea has a molecular weight of 288.75 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea is sourced from PubChem (CID 111925894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).