1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea

C15H21F3N2O2 — CID 111472761

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-10(21)8-14(2,3)9-19-13(22)20-12-7-5-4-6-11(12)15(16,17)18/h4-7,10,21H,8-9H2,1-3H3,(H2,19,20,22)
InChIKeyIGNNHFJFDNVVEJ-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.62
Rot. Bonds5

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 111472761) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID111472761
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-10(21)8-14(2,3)9-19-13(22)20-12-7-5-4-6-11(12)15(16,17)18/h4-7,10,21H,8-9H2,1-3H3,(H2,19,20,22)
InChIKeyIGNNHFJFDNVVEJ-UHFFFAOYSA-N
XLogP3.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473215
1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473126
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea
CID 111473925
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474580
1-(3-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474479
1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea
CID 111473382
1-(3-chloro-2-propan-2-yloxyphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474895
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111475550
4,4-dimethyl-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-ol
CID 111468025
1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474307
1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474799

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 111472761) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea is CC(O)CC(C)(C)CNC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is IGNNHFJFDNVVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-10(21)8-14(2,3)9-19-13(22)20-12-7-5-4-6-11(12)15(16,17)18/h4-7,10,21H,8-9H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 318.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 111472761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).