3-ethyl-1,1,1-trifluoro-4-methylhexane

C9H17F3 — CID 147184105

IUPAC3-ethyl-1,1,1-trifluoro-4-methylhexane
SMILESCCC(C)C(CC)CC(F)(F)F
InChIInChI=1S/C9H17F3/c1-4-7(3)8(5-2)6-9(10,11)12/h7-8H,4-6H2,1-3H3
InChIKeyCADIDYNSQZPBEH-UHFFFAOYSA-N
MW182.23 g/mol
LogP4.01
Rot. Bonds4

About 3-ethyl-1,1,1-trifluoro-4-methylhexane

3-ethyl-1,1,1-trifluoro-4-methylhexane (PubChem CID 147184105) has the molecular formula C9H17F3 and a molecular weight of 182.23 g/mol. Its IUPAC name is 3-ethyl-1,1,1-trifluoro-4-methylhexane.

Molecular Properties

Compound Name3-ethyl-1,1,1-trifluoro-4-methylhexane
PubChem CID147184105
Molecular FormulaC9H17F3
Molecular Weight182.23 g/mol
Exact Mass182.13
IUPAC Name3-ethyl-1,1,1-trifluoro-4-methylhexane
SMILESCCC(C)C(CC)CC(F)(F)F
InChIInChI=1S/C9H17F3/c1-4-7(3)8(5-2)6-9(10,11)12/h7-8H,4-6H2,1-3H3
InChIKeyCADIDYNSQZPBEH-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(4R)-3-ethyl-4-methylhexane
CID 59954491
1,1,1-trifluoro-3-methylpentane
CID 21020397
(6S)-3-ethyl-6-fluoro-4,6-dimethylnonane
CID 170941312
2-methyl-1,1-bis(2,2,2-trifluoroethoxy)butane
CID 19828970
ethane;1,1,1-trifluoropentan-3-ol
CID 170602798
(3R)-1,1,1-trifluoro-3-(trifluoromethyl)pentane
CID 170263516
4-methyl-N-(4,4,4-trifluorobutan-2-yl)hexan-2-amine
CID 115892026
(2R,3R)-3-methyl-N-(2,2,2-trifluoroethyl)pentan-2-amine
CID 28608773
(3S)-2-ethyl-N,3-dimethylpentan-1-amine
CID 163536067
3-ethyl-4-methylhexan-1-amine
CID 123538643
(2-ethyl-3-methylpentyl)-trimethylazanium
CID 88887773
3-fluoro-3,5-dimethylheptane
CID 123257807

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1,1-trifluoro-4-methylhexane?
The IUPAC name of 3-ethyl-1,1,1-trifluoro-4-methylhexane (CID 147184105) is 3-ethyl-1,1,1-trifluoro-4-methylhexane.
What is the SMILES notation for 3-ethyl-1,1,1-trifluoro-4-methylhexane?
The canonical SMILES for 3-ethyl-1,1,1-trifluoro-4-methylhexane is CCC(C)C(CC)CC(F)(F)F.
What is the InChIKey of 3-ethyl-1,1,1-trifluoro-4-methylhexane?
The InChIKey is CADIDYNSQZPBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3/c1-4-7(3)8(5-2)6-9(10,11)12/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-1,1,1-trifluoro-4-methylhexane?
3-ethyl-1,1,1-trifluoro-4-methylhexane has a molecular weight of 182.23 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1,1-trifluoro-4-methylhexane is sourced from PubChem (CID 147184105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).