1-iodo-3-(trifluoromethyl)heptane

C8H14F3I — CID 15100011

IUPAC1-iodo-3-(trifluoromethyl)heptane
SMILESCCCCC(CCI)C(F)(F)F
InChIInChI=1S/C8H14F3I/c1-2-3-4-7(5-6-12)8(9,10)11/h7H,2-6H2,1H3
InChIKeyJEJMXYLYILRCMH-UHFFFAOYSA-N
MW294.10 g/mol
LogP4.18
Rot. Bonds5

About 1-iodo-3-(trifluoromethyl)heptane

1-iodo-3-(trifluoromethyl)heptane (PubChem CID 15100011) has the molecular formula C8H14F3I and a molecular weight of 294.10 g/mol. Its IUPAC name is 1-iodo-3-(trifluoromethyl)heptane.

Molecular Properties

Compound Name1-iodo-3-(trifluoromethyl)heptane
PubChem CID15100011
Molecular FormulaC8H14F3I
Molecular Weight294.10 g/mol
Exact Mass294.01
IUPAC Name1-iodo-3-(trifluoromethyl)heptane
SMILESCCCCC(CCI)C(F)(F)F
InChIInChI=1S/C8H14F3I/c1-2-3-4-7(5-6-12)8(9,10)11/h7H,2-6H2,1H3
InChIKeyJEJMXYLYILRCMH-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(trifluoromethyl)heptane?
The IUPAC name of 1-iodo-3-(trifluoromethyl)heptane (CID 15100011) is 1-iodo-3-(trifluoromethyl)heptane.
What is the SMILES notation for 1-iodo-3-(trifluoromethyl)heptane?
The canonical SMILES for 1-iodo-3-(trifluoromethyl)heptane is CCCCC(CCI)C(F)(F)F.
What is the InChIKey of 1-iodo-3-(trifluoromethyl)heptane?
The InChIKey is JEJMXYLYILRCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3I/c1-2-3-4-7(5-6-12)8(9,10)11/h7H,2-6H2,1H3.
What are the key properties of 1-iodo-3-(trifluoromethyl)heptane?
1-iodo-3-(trifluoromethyl)heptane has a molecular weight of 294.10 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(trifluoromethyl)heptane is sourced from PubChem (CID 15100011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).