1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C14H19F3N2O — CID 134001787

IUPAC1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCC(CC)NC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2O/c1-3-12(4-2)19-13(20)18-9-10-5-7-11(8-6-10)14(15,16)17/h5-8,12H,3-4,9H2,1-2H3,(H2,18,19,20)
InChIKeyUELRMYPAISXYNH-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.69
Rot. Bonds5

About 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 134001787) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID134001787
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCC(CC)NC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2O/c1-3-12(4-2)19-13(20)18-9-10-5-7-11(8-6-10)14(15,16)17/h5-8,12H,3-4,9H2,1-2H3,(H2,18,19,20)
InChIKeyUELRMYPAISXYNH-UHFFFAOYSA-N
XLogP3.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]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

(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 94806328
1-(1-hydroxybutan-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 110890023
1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111337894
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110894292
1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3667887
1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111454154
2-amino-2-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 79814612
1-(1-hydroxybutan-2-yl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110892404

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 134001787) is 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea is CCC(CC)NC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is UELRMYPAISXYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-3-12(4-2)19-13(20)18-9-10-5-7-11(8-6-10)14(15,16)17/h5-8,12H,3-4,9H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 288.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 134001787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).