2,3-difluoro-1-hexoxy-4-iodobenzene

C12H15F2IO — CID 57049487

IUPAC2,3-difluoro-1-hexoxy-4-iodobenzene
SMILESCCCCCCOc1ccc(I)c(F)c1F
InChIInChI=1S/C12H15F2IO/c1-2-3-4-5-8-16-10-7-6-9(15)11(13)12(10)14/h6-7H,2-5,8H2,1H3
InChIKeyVWBPANGXDKAMRH-UHFFFAOYSA-N
MW340.15 g/mol
LogP4.53
Rot. Bonds6

About 2,3-difluoro-1-hexoxy-4-iodobenzene

2,3-difluoro-1-hexoxy-4-iodobenzene (PubChem CID 57049487) has the molecular formula C12H15F2IO and a molecular weight of 340.15 g/mol. Its IUPAC name is 2,3-difluoro-1-hexoxy-4-iodobenzene.

Molecular Properties

Compound Name2,3-difluoro-1-hexoxy-4-iodobenzene
PubChem CID57049487
Molecular FormulaC12H15F2IO
Molecular Weight340.15 g/mol
Exact Mass340.01
IUPAC Name2,3-difluoro-1-hexoxy-4-iodobenzene
SMILESCCCCCCOc1ccc(I)c(F)c1F
InChIInChI=1S/C12H15F2IO/c1-2-3-4-5-8-16-10-7-6-9(15)11(13)12(10)14/h6-7H,2-5,8H2,1H3
InChIKeyVWBPANGXDKAMRH-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-iodo-4-pentoxybenzene
CID 20632201
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
CID 153282559
1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene
CID 158241991
1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
CID 161204847
1-butoxy-2,3,4-trifluorobenzene
CID 53441447

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-hexoxy-4-iodobenzene?
The IUPAC name of 2,3-difluoro-1-hexoxy-4-iodobenzene (CID 57049487) is 2,3-difluoro-1-hexoxy-4-iodobenzene.
What is the SMILES notation for 2,3-difluoro-1-hexoxy-4-iodobenzene?
The canonical SMILES for 2,3-difluoro-1-hexoxy-4-iodobenzene is CCCCCCOc1ccc(I)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-hexoxy-4-iodobenzene?
The InChIKey is VWBPANGXDKAMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2IO/c1-2-3-4-5-8-16-10-7-6-9(15)11(13)12(10)14/h6-7H,2-5,8H2,1H3.
What are the key properties of 2,3-difluoro-1-hexoxy-4-iodobenzene?
2,3-difluoro-1-hexoxy-4-iodobenzene has a molecular weight of 340.15 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-hexoxy-4-iodobenzene is sourced from PubChem (CID 57049487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).