4-hexyl-3-(trifluoromethyl)decan-3-ol

C17H33F3O — CID 155261685

IUPAC4-hexyl-3-(trifluoromethyl)decan-3-ol
SMILESCCCCCCC(CCCCCC)C(O)(CC)C(F)(F)F
InChIInChI=1S/C17H33F3O/c1-4-7-9-11-13-15(14-12-10-8-5-2)16(21,6-3)17(18,19)20/h15,21H,4-14H2,1-3H3
InChIKeyLFVDQTPXOSARMB-UHFFFAOYSA-N
MW310.44 g/mol
LogP6.25
Rot. Bonds12

About 4-hexyl-3-(trifluoromethyl)decan-3-ol

4-hexyl-3-(trifluoromethyl)decan-3-ol (PubChem CID 155261685) has the molecular formula C17H33F3O and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-hexyl-3-(trifluoromethyl)decan-3-ol.

Molecular Properties

Compound Name4-hexyl-3-(trifluoromethyl)decan-3-ol
PubChem CID155261685
Molecular FormulaC17H33F3O
Molecular Weight310.44 g/mol
Exact Mass310.25
IUPAC Name4-hexyl-3-(trifluoromethyl)decan-3-ol
SMILESCCCCCCC(CCCCCC)C(O)(CC)C(F)(F)F
InChIInChI=1S/C17H33F3O/c1-4-7-9-11-13-15(14-12-10-8-5-2)16(21,6-3)17(18,19)20/h15,21H,4-14H2,1-3H3
InChIKeyLFVDQTPXOSARMB-UHFFFAOYSA-N
XLogP6.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-pentyldodecan-3-ol
CID 91804160
7-(1,1,1-trifluoro-2-methylpropan-2-yl)pentadecane
CID 172743472
4-ethylundecane-3,3-diol
CID 156789030
11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane
CID 58991617
1,1,1-trifluoro-2-(trifluoromethyl)octane
CID 87708107
1,1,1-trifluoro-2-(trifluoromethyl)undecane
CID 150236240
3-ethyl-2-methylundecan-2-ol
CID 91236413
4-hexyl-2-methyl-3-propan-2-yldodecan-3-ol
CID 170161295
4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
CID 150620185
10-butyl-9-octyloctadecan-9-ol
CID 91405283
5,6-dibutyldodecan-5-ol
CID 91807952
9-butyl-10-pentyloctadecan-9-ol
CID 90871150

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3-(trifluoromethyl)decan-3-ol?
The IUPAC name of 4-hexyl-3-(trifluoromethyl)decan-3-ol (CID 155261685) is 4-hexyl-3-(trifluoromethyl)decan-3-ol.
What is the SMILES notation for 4-hexyl-3-(trifluoromethyl)decan-3-ol?
The canonical SMILES for 4-hexyl-3-(trifluoromethyl)decan-3-ol is CCCCCCC(CCCCCC)C(O)(CC)C(F)(F)F.
What is the InChIKey of 4-hexyl-3-(trifluoromethyl)decan-3-ol?
The InChIKey is LFVDQTPXOSARMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3O/c1-4-7-9-11-13-15(14-12-10-8-5-2)16(21,6-3)17(18,19)20/h15,21H,4-14H2,1-3H3.
What are the key properties of 4-hexyl-3-(trifluoromethyl)decan-3-ol?
4-hexyl-3-(trifluoromethyl)decan-3-ol has a molecular weight of 310.44 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3-(trifluoromethyl)decan-3-ol is sourced from PubChem (CID 155261685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).