2,3-difluoro-1-iodo-4-pentoxybenzene

C11H13F2IO — CID 20632201

IUPAC2,3-difluoro-1-iodo-4-pentoxybenzene
SMILESCCCCCOc1ccc(I)c(F)c1F
InChIInChI=1S/C11H13F2IO/c1-2-3-4-7-15-9-6-5-8(14)10(12)11(9)13/h5-6H,2-4,7H2,1H3
InChIKeySOHMZTDXHNIKQQ-UHFFFAOYSA-N
MW326.12 g/mol
LogP4.14
Rot. Bonds5

About 2,3-difluoro-1-iodo-4-pentoxybenzene

2,3-difluoro-1-iodo-4-pentoxybenzene (PubChem CID 20632201) has the molecular formula C11H13F2IO and a molecular weight of 326.12 g/mol. Its IUPAC name is 2,3-difluoro-1-iodo-4-pentoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-iodo-4-pentoxybenzene
PubChem CID20632201
Molecular FormulaC11H13F2IO
Molecular Weight326.12 g/mol
Exact Mass326.00
IUPAC Name2,3-difluoro-1-iodo-4-pentoxybenzene
SMILESCCCCCOc1ccc(I)c(F)c1F
InChIInChI=1S/C11H13F2IO/c1-2-3-4-7-15-9-6-5-8(14)10(12)11(9)13/h5-6H,2-4,7H2,1H3
InChIKeySOHMZTDXHNIKQQ-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 54.14
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'}

Analyze 2,3-difluoro-1-iodo-4-pentoxybenzene 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

2,3-difluoro-1-hexoxy-4-iodobenzene
CID 57049487
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-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
CID 153282559
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-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
1-butoxy-2,3,4-trifluorobenzene
CID 53441447
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-iodo-4-pentoxybenzene?
The IUPAC name of 2,3-difluoro-1-iodo-4-pentoxybenzene (CID 20632201) is 2,3-difluoro-1-iodo-4-pentoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-iodo-4-pentoxybenzene?
The canonical SMILES for 2,3-difluoro-1-iodo-4-pentoxybenzene is CCCCCOc1ccc(I)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-iodo-4-pentoxybenzene?
The InChIKey is SOHMZTDXHNIKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2IO/c1-2-3-4-7-15-9-6-5-8(14)10(12)11(9)13/h5-6H,2-4,7H2,1H3.
What are the key properties of 2,3-difluoro-1-iodo-4-pentoxybenzene?
2,3-difluoro-1-iodo-4-pentoxybenzene has a molecular weight of 326.12 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-iodo-4-pentoxybenzene is sourced from PubChem (CID 20632201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).