2-decyl-4,4,4-trifluorobutane-1,3-diol

C14H27F3O2 — CID 75153361

IUPAC2-decyl-4,4,4-trifluorobutane-1,3-diol
SMILESCCCCCCCCCCC(CO)C(O)C(F)(F)F
InChIInChI=1S/C14H27F3O2/c1-2-3-4-5-6-7-8-9-10-12(11-18)13(19)14(15,16)17/h12-13,18-19H,2-11H2,1H3
InChIKeyUELOLURSSFNLLB-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.05
Rot. Bonds11

About 2-decyl-4,4,4-trifluorobutane-1,3-diol

2-decyl-4,4,4-trifluorobutane-1,3-diol (PubChem CID 75153361) has the molecular formula C14H27F3O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-decyl-4,4,4-trifluorobutane-1,3-diol.

Molecular Properties

Compound Name2-decyl-4,4,4-trifluorobutane-1,3-diol
PubChem CID75153361
Molecular FormulaC14H27F3O2
Molecular Weight284.36 g/mol
Exact Mass284.20
IUPAC Name2-decyl-4,4,4-trifluorobutane-1,3-diol
SMILESCCCCCCCCCCC(CO)C(O)C(F)(F)F
InChIInChI=1S/C14H27F3O2/c1-2-3-4-5-6-7-8-9-10-12(11-18)13(19)14(15,16)17/h12-13,18-19H,2-11H2,1H3
InChIKeyUELOLURSSFNLLB-UHFFFAOYSA-N
XLogP4.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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7-(1,1,1-trifluoropropan-2-yl)tetradecane
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(2S)-2-propan-2-ylheptan-1-ol
CID 122598639
3-propylnonane-1,2-diol
CID 142914720
(2S,3R)-3-propylnonane-1,2-diol
CID 132503720
4-pentyldodecane-1,2,3-triol
CID 175047891
2-pentan-2-ylnonan-1-ol
CID 23316007
7,8-dihexylicosane
CID 21490611
9,10-dioctylhexacosane
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2-ethyl-3-(hydroxymethyl)nonanoic acid
CID 57216991

Frequently Asked Questions

What is the IUPAC name of 2-decyl-4,4,4-trifluorobutane-1,3-diol?
The IUPAC name of 2-decyl-4,4,4-trifluorobutane-1,3-diol (CID 75153361) is 2-decyl-4,4,4-trifluorobutane-1,3-diol.
What is the SMILES notation for 2-decyl-4,4,4-trifluorobutane-1,3-diol?
The canonical SMILES for 2-decyl-4,4,4-trifluorobutane-1,3-diol is CCCCCCCCCCC(CO)C(O)C(F)(F)F.
What is the InChIKey of 2-decyl-4,4,4-trifluorobutane-1,3-diol?
The InChIKey is UELOLURSSFNLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3O2/c1-2-3-4-5-6-7-8-9-10-12(11-18)13(19)14(15,16)17/h12-13,18-19H,2-11H2,1H3.
What are the key properties of 2-decyl-4,4,4-trifluorobutane-1,3-diol?
2-decyl-4,4,4-trifluorobutane-1,3-diol has a molecular weight of 284.36 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-4,4,4-trifluorobutane-1,3-diol is sourced from PubChem (CID 75153361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).