1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O2 — CID 103918289

IUPAC1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCCCCO)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c10-9(11,12)7-14-8(16)13-5-3-1-2-4-6-15/h15H,1-7H2,(H2,13,14,16)
InChIKeyBTLRKKOUVORDMX-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.40
Rot. Bonds7

About 1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea

1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103918289) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID103918289
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCCCCO)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c10-9(11,12)7-14-8(16)13-5-3-1-2-4-6-15/h15H,1-7H2,(H2,13,14,16)
InChIKeyBTLRKKOUVORDMX-UHFFFAOYSA-N
XLogP1.40
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.40
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-Cyclohexyl-3-(6-hydroxyhexyl)urea
CID 13636004
N-(1-hydroxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-urea
CID 129752855
1-(2,2-Difluoroethyl)-3-(4-hydroxypentyl)urea
CID 137387215
6-aminohexan-1-ol;2,2,2-trifluoro-N-(6-hydroxyhexyl)acetamide
CID 159844266
1-(4-Hydroxycyclohexyl)-3-(2,2,2-trifluoroethyl)urea
CID 47217842
1-[2-(2-Hydroxyethyl)pentyl]-3-(2,2,2-trifluoroethyl)urea
CID 103710062
1-(5-Hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 103859162
1-Cyclohexyl-3-(2,2-difluoro-3-hydroxypropyl)urea
CID 104859025
1-Butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
CID 104859027
1-(4-Hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
CID 106843863
1-(5-Hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 107198916
1-(4-Hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
CID 107268546

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea (CID 103918289) is 1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCCCCCCO)NCC(F)(F)F.
What is the InChIKey of 1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BTLRKKOUVORDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c10-9(11,12)7-14-8(16)13-5-3-1-2-4-6-15/h15H,1-7H2,(H2,13,14,16).
What are the key properties of 1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea?
1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103918289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).