1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea

C15H21F3N2O2 — CID 111475762

IUPAC1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
SMILESCC(C)CC(O)CNC(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O2/c1-10(2)6-13(21)9-19-14(22)20-12-5-3-4-11(7-12)8-15(16,17)18/h3-5,7,10,13,21H,6,8-9H2,1-2H3,(H2,19,20,22)
InChIKeyGOOPCVZSYVUQPK-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.32
Rot. Bonds6

About 1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea

1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea (PubChem CID 111475762) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
PubChem CID111475762
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
SMILESCC(C)CC(O)CNC(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O2/c1-10(2)6-13(21)9-19-14(22)20-12-5-3-4-11(7-12)8-15(16,17)18/h3-5,7,10,13,21H,6,8-9H2,1-2H3,(H2,19,20,22)
InChIKeyGOOPCVZSYVUQPK-UHFFFAOYSA-N
XLogP3.32
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-ethylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431114
methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate
CID 97048361
1-(2-hydroxy-4-methylpentyl)-3-(3-methylphenyl)urea
CID 110909846
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431275
N'-(3-ethylphenyl)-N-(2-hydroxy-4-methylpentyl)oxamide
CID 110910480
N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 111490500
(2S)-2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]propanamide;hydrochloride
CID 119333857
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
N-[3-(2-hydroxypropylcarbamoylamino)phenyl]acetamide
CID 108884122

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea (CID 111475762) is 1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea is CC(C)CC(O)CNC(=O)Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of 1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The InChIKey is GOOPCVZSYVUQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-10(2)6-13(21)9-19-14(22)20-12-5-3-4-11(7-12)8-15(16,17)18/h3-5,7,10,13,21H,6,8-9H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea has a molecular weight of 318.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea is sourced from PubChem (CID 111475762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).