1,1,1-trifluoro-2-(hexoxymethyl)hexane

C13H25F3O — CID 174973780

IUPAC1,1,1-trifluoro-2-(hexoxymethyl)hexane
SMILESCCCCCCOCC(CCCC)C(F)(F)F
InChIInChI=1S/C13H25F3O/c1-3-5-7-8-10-17-11-12(9-6-4-2)13(14,15)16/h12H,3-11H2,1-2H3
InChIKeyULQJCTMZRAMQCT-UHFFFAOYSA-N
MW254.34 g/mol
LogP4.95
Rot. Bonds10

About 1,1,1-trifluoro-2-(hexoxymethyl)hexane

1,1,1-trifluoro-2-(hexoxymethyl)hexane (PubChem CID 174973780) has the molecular formula C13H25F3O and a molecular weight of 254.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(hexoxymethyl)hexane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(hexoxymethyl)hexane
PubChem CID174973780
Molecular FormulaC13H25F3O
Molecular Weight254.34 g/mol
Exact Mass254.19
IUPAC Name1,1,1-trifluoro-2-(hexoxymethyl)hexane
SMILESCCCCCCOCC(CCCC)C(F)(F)F
InChIInChI=1S/C13H25F3O/c1-3-5-7-8-10-17-11-12(9-6-4-2)13(14,15)16/h12H,3-11H2,1-2H3
InChIKeyULQJCTMZRAMQCT-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 54.95
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

1-(3,3,3-trifluoro-2-methylpropoxy)octane
CID 22002907
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
1,1,1-trifluoro-6-nonoxyhexan-2-ol
CID 139609821
1,1,1-trifluoro-8-pentoxyoctan-2-ol
CID 139609867
7-(nonoxymethyl)pentadecane
CID 86224814
6-(heptoxymethyl)tridecane
CID 87840359
9-(tetradecoxymethyl)nonadecane
CID 142746550
6-methoxy-11-(trifluoromethyl)octadecane
CID 152576164
(2S)-1-octoxybutan-2-ol
CID 88988399
1-dodecoxydodecane;3-methylheptane
CID 174412934
1-icosoxybutan-2-ol
CID 58176389

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(hexoxymethyl)hexane?
The IUPAC name of 1,1,1-trifluoro-2-(hexoxymethyl)hexane (CID 174973780) is 1,1,1-trifluoro-2-(hexoxymethyl)hexane.
What is the SMILES notation for 1,1,1-trifluoro-2-(hexoxymethyl)hexane?
The canonical SMILES for 1,1,1-trifluoro-2-(hexoxymethyl)hexane is CCCCCCOCC(CCCC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(hexoxymethyl)hexane?
The InChIKey is ULQJCTMZRAMQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O/c1-3-5-7-8-10-17-11-12(9-6-4-2)13(14,15)16/h12H,3-11H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(hexoxymethyl)hexane?
1,1,1-trifluoro-2-(hexoxymethyl)hexane has a molecular weight of 254.34 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(hexoxymethyl)hexane is sourced from PubChem (CID 174973780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).