4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane

C15H27F3O — CID 167197247

IUPAC4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane
SMILESCCCCCCC(C)C(C1CCOCC1)C(F)(F)F
InChIInChI=1S/C15H27F3O/c1-3-4-5-6-7-12(2)14(15(16,17)18)13-8-10-19-11-9-13/h12-14H,3-11H2,1-2H3
InChIKeyZFLDZKIMYIIIST-UHFFFAOYSA-N
MW280.37 g/mol
LogP5.20
Rot. Bonds7

About 4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane

4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane (PubChem CID 167197247) has the molecular formula C15H27F3O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane
PubChem CID167197247
Molecular FormulaC15H27F3O
Molecular Weight280.37 g/mol
Exact Mass280.20
IUPAC Name4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane
SMILESCCCCCCC(C)C(C1CCOCC1)C(F)(F)F
InChIInChI=1S/C15H27F3O/c1-3-4-5-6-7-12(2)14(15(16,17)18)13-8-10-19-11-9-13/h12-14H,3-11H2,1-2H3
InChIKeyZFLDZKIMYIIIST-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 65334749
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CID 65334434
N-ethyl-1-(oxan-4-yl)dodecan-1-amine
CID 115855998
1-(oxan-4-yl)heptan-2-amine
CID 115846998
1-(oxan-4-yl)undecan-5-ol
CID 114191725
11,12-dimethyloctacosane
CID 23345853
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyltricosane
CID 173430605
8,9-dimethylhexacosane
CID 160651612
4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane
CID 159544609
dihexyl-[1-(oxan-4-yl)ethoxy]alumane
CID 139905185

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane?
The IUPAC name of 4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane (CID 167197247) is 4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane.
What is the SMILES notation for 4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane?
The canonical SMILES for 4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane is CCCCCCC(C)C(C1CCOCC1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane?
The InChIKey is ZFLDZKIMYIIIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O/c1-3-4-5-6-7-12(2)14(15(16,17)18)13-8-10-19-11-9-13/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane?
4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane has a molecular weight of 280.37 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane is sourced from PubChem (CID 167197247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).