1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene

C12H13F4IO — CID 102045487

IUPAC1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
SMILESCCCCCCOc1c(F)c(F)c(I)c(F)c1F
InChIInChI=1S/C12H13F4IO/c1-2-3-4-5-6-18-12-9(15)7(13)11(17)8(14)10(12)16/h2-6H2,1H3
InChIKeyBVMMJDIDXCUOAT-UHFFFAOYSA-N
MW376.13 g/mol
LogP4.81
Rot. Bonds6

About 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene

1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene (PubChem CID 102045487) has the molecular formula C12H13F4IO and a molecular weight of 376.13 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
PubChem CID102045487
Molecular FormulaC12H13F4IO
Molecular Weight376.13 g/mol
Exact Mass375.99
IUPAC Name1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
SMILESCCCCCCOc1c(F)c(F)c(I)c(F)c1F
InChIInChI=1S/C12H13F4IO/c1-2-3-4-5-6-18-12-9(15)7(13)11(17)8(14)10(12)16/h2-6H2,1H3
InChIKeyBVMMJDIDXCUOAT-UHFFFAOYSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.13
LogP ≤ 54.81
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_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
2,3-dihexoxy-1,4-diiodobenzene
CID 24814249
sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 87465307
2,3,5-trifluoro-4-hexoxyaniline
CID 118474907
2-dodecoxy-1,3,5-triiodobenzene
CID 139999122
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
2,3-difluoro-1-hexoxy-4-iodobenzene
CID 57049487

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene (CID 102045487) is 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene is CCCCCCOc1c(F)c(F)c(I)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene?
The InChIKey is BVMMJDIDXCUOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4IO/c1-2-3-4-5-6-18-12-9(15)7(13)11(17)8(14)10(12)16/h2-6H2,1H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene?
1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene has a molecular weight of 376.13 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene is sourced from PubChem (CID 102045487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).