(1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene

C14H19F3 — CID 155261627

IUPAC(1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene
SMILESCCC(C)(C)C(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H19F3/c1-4-13(2,3)12(10-14(15,16)17)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
InChIKeyUKXNEAYPLZOSAM-UHFFFAOYSA-N
MW244.30 g/mol
LogP5.16
Rot. Bonds4

About (1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene

(1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene (PubChem CID 155261627) has the molecular formula C14H19F3 and a molecular weight of 244.30 g/mol. Its IUPAC name is (1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene.

Molecular Properties

Compound Name(1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene
PubChem CID155261627
Molecular FormulaC14H19F3
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name(1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene
SMILESCCC(C)(C)C(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H19F3/c1-4-13(2,3)12(10-14(15,16)17)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
InChIKeyUKXNEAYPLZOSAM-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.30
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene?
The IUPAC name of (1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene (CID 155261627) is (1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene.
What is the SMILES notation for (1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene?
The canonical SMILES for (1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene is CCC(C)(C)C(CC(F)(F)F)c1ccccc1.
What is the InChIKey of (1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene?
The InChIKey is UKXNEAYPLZOSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3/c1-4-13(2,3)12(10-14(15,16)17)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3.
What are the key properties of (1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene?
(1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene has a molecular weight of 244.30 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene is sourced from PubChem (CID 155261627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).