2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane

C14H25F2IO — CID 118103254

IUPAC2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane
SMILESCCCC(I)CCCC1CCC(OC)C(F)C1F
InChIInChI=1S/C14H25F2IO/c1-3-5-11(17)7-4-6-10-8-9-12(18-2)14(16)13(10)15/h10-14H,3-9H2,1-2H3
InChIKeyVUBMWPKWGKMXLB-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.86
Rot. Bonds7

About 2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane

2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane (PubChem CID 118103254) has the molecular formula C14H25F2IO and a molecular weight of 374.25 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane
PubChem CID118103254
Molecular FormulaC14H25F2IO
Molecular Weight374.25 g/mol
Exact Mass374.09
IUPAC Name2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane
SMILESCCCC(I)CCCC1CCC(OC)C(F)C1F
InChIInChI=1S/C14H25F2IO/c1-3-5-11(17)7-4-6-10-8-9-12(18-2)14(16)13(10)15/h10-14H,3-9H2,1-2H3
InChIKeyVUBMWPKWGKMXLB-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane?
The IUPAC name of 2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane (CID 118103254) is 2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane.
What is the SMILES notation for 2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane?
The canonical SMILES for 2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane is CCCC(I)CCCC1CCC(OC)C(F)C1F.
What is the InChIKey of 2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane?
The InChIKey is VUBMWPKWGKMXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2IO/c1-3-5-11(17)7-4-6-10-8-9-12(18-2)14(16)13(10)15/h10-14H,3-9H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane?
2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane has a molecular weight of 374.25 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane is sourced from PubChem (CID 118103254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).