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

C15H21F3N2O2 — CID 90523655

IUPAC1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)C(O)CCNC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-14(2,3)12(21)8-9-19-13(22)20-11-7-5-4-6-10(11)15(16,17)18/h4-7,12,21H,8-9H2,1-3H3,(H2,19,20,22)
InChIKeyBXAUXWWXLXOGPY-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.62
Rot. Bonds4

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

1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 90523655) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID90523655
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)C(O)CCNC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-14(2,3)12(21)8-9-19-13(22)20-11-7-5-4-6-10(11)15(16,17)18/h4-7,12,21H,8-9H2,1-3H3,(H2,19,20,22)
InChIKeyBXAUXWWXLXOGPY-UHFFFAOYSA-N
XLogP3.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
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

(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 107835137
1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-methoxyphenyl)urea
CID 90523642
1-(2-tert-butylphenyl)-3-(3-methylbutyl)urea
CID 47195294
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 66106705
4-[(2-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840119
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
1-benzyl-3-[(3R)-3-hydroxy-4,4-dimethylpentyl]urea
CID 95984730
1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108887689
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51944178
4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-ol
CID 64514191
1-[2-(2-methoxyethylamino)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 83036718

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 90523655) is 1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea is CC(C)(C)C(O)CCNC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is BXAUXWWXLXOGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-14(2,3)12(21)8-9-19-13(22)20-11-7-5-4-6-10(11)15(16,17)18/h4-7,12,21H,8-9H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 318.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90523655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).