1,1,1-trifluoro-2,2-dimethylheptane

C9H17F3 — CID 139399706

IUPAC1,1,1-trifluoro-2,2-dimethylheptane
SMILESCCCCCC(C)(C)C(F)(F)F
InChIInChI=1S/C9H17F3/c1-4-5-6-7-8(2,3)9(10,11)12/h4-7H2,1-3H3
InChIKeyPPDKSOLRDUYAQV-UHFFFAOYSA-N
MW182.23 g/mol
LogP4.16
Rot. Bonds4

About 1,1,1-trifluoro-2,2-dimethylheptane

1,1,1-trifluoro-2,2-dimethylheptane (PubChem CID 139399706) has the molecular formula C9H17F3 and a molecular weight of 182.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,2-dimethylheptane.

Molecular Properties

Compound Name1,1,1-trifluoro-2,2-dimethylheptane
PubChem CID139399706
Molecular FormulaC9H17F3
Molecular Weight182.23 g/mol
Exact Mass182.13
IUPAC Name1,1,1-trifluoro-2,2-dimethylheptane
SMILESCCCCCC(C)(C)C(F)(F)F
InChIInChI=1S/C9H17F3/c1-4-5-6-7-8(2,3)9(10,11)12/h4-7H2,1-3H3
InChIKeyPPDKSOLRDUYAQV-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2-pentafluoro-3,3-dimethyldodecane
CID 151241914
ethane;1,1,1-trifluoro-2,2-dimethylpentane
CID 157037370
5,5,6,6-tetramethyltridecane
CID 173349107
(2S)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 147580819
3,3-dimethyloctane-2,2-diol
CID 175169414
1,1,1,2,2-pentafluorononadecane
CID 98452406
6-butyl-6-fluoroundecane
CID 11424735
1,1,1-trifluorohexadecane
CID 15685316
1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;hexane;octane
CID 54245833
8,8,8-trifluoro-7,7-dimethyloct-1-ene
CID 162603112
2,3,3-trimethylnonan-2-ol
CID 149434403
1,1,1,2,2-pentafluoro-3-methylnonan-3-ol
CID 154220543

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,2-dimethylheptane?
The IUPAC name of 1,1,1-trifluoro-2,2-dimethylheptane (CID 139399706) is 1,1,1-trifluoro-2,2-dimethylheptane.
What is the SMILES notation for 1,1,1-trifluoro-2,2-dimethylheptane?
The canonical SMILES for 1,1,1-trifluoro-2,2-dimethylheptane is CCCCCC(C)(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2,2-dimethylheptane?
The InChIKey is PPDKSOLRDUYAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3/c1-4-5-6-7-8(2,3)9(10,11)12/h4-7H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2,2-dimethylheptane?
1,1,1-trifluoro-2,2-dimethylheptane has a molecular weight of 182.23 g/mol, XLogP of 4.16, 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-2,2-dimethylheptane is sourced from PubChem (CID 139399706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).