1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea

C13H17F3N2O2 — CID 108887689

IUPAC1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCCCO)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)10-6-2-3-7-11(10)18-12(20)17-8-4-1-5-9-19/h2-3,6-7,19H,1,4-5,8-9H2,(H2,17,18,20)
InChIKeyHWRYGABHHZSMIV-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.99
Rot. Bonds6

About 1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea

1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 108887689) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID108887689
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCCCO)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)10-6-2-3-7-11(10)18-12(20)17-8-4-1-5-9-19/h2-3,6-7,19H,1,4-5,8-9H2,(H2,17,18,20)
InChIKeyHWRYGABHHZSMIV-UHFFFAOYSA-N
XLogP2.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 61315173
1-(3-cyclopentyloxypropyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 49110487
1-[3-(1H-pyrazol-5-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 99799726
(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 107835137
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 66106705
1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90523655
N-pentyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108951939
6-[[2-(trifluoromethyl)phenyl]methylamino]hexan-1-ol
CID 22006356
1-prop-2-enyl-3-[2-(trifluoromethyl)phenyl]urea
CID 52591377
1-(2,4-difluorophenyl)-3-(5-hydroxypentyl)urea
CID 107302722
1-(2,4-difluorophenyl)-3-(6-hydroxyhexyl)urea
CID 103918695

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 108887689) is 1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCCCCO)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is HWRYGABHHZSMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)10-6-2-3-7-11(10)18-12(20)17-8-4-1-5-9-19/h2-3,6-7,19H,1,4-5,8-9H2,(H2,17,18,20).
What are the key properties of 1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 290.28 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108887689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).