1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene

C15H17F6I — CID 134472031

IUPAC1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(I)CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C15H17F6I/c1-8(2)13(4-9(3)22)10-5-11(14(16,17)18)7-12(6-10)15(19,20)21/h5-9,13H,4H2,1-3H3
InChIKeyUODUYZYXTYYLGF-UHFFFAOYSA-N
MW438.19 g/mol
LogP6.68
Rot. Bonds4

About 1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene

1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 134472031) has the molecular formula C15H17F6I and a molecular weight of 438.19 g/mol. Its IUPAC name is 1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene
PubChem CID134472031
Molecular FormulaC15H17F6I
Molecular Weight438.19 g/mol
Exact Mass438.03
IUPAC Name1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(I)CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C15H17F6I/c1-8(2)13(4-9(3)22)10-5-11(14(16,17)18)7-12(6-10)15(19,20)21/h5-9,13H,4H2,1-3H3
InChIKeyUODUYZYXTYYLGF-UHFFFAOYSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.19
LogP ≤ 56.68
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-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene (CID 134472031) is 1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene is CC(I)CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of 1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is UODUYZYXTYYLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6I/c1-8(2)13(4-9(3)22)10-5-11(14(16,17)18)7-12(6-10)15(19,20)21/h5-9,13H,4H2,1-3H3.
What are the key properties of 1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene?
1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 438.19 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 134472031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).