1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene

C15H6Cl4F5I — CID 157121631

IUPAC1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F.Fc1c(Cl)cc(I)cc1Cl
InChIInChI=1S/C9H4Cl2F4.C6H2Cl2FI/c1-4(9(13,14)15)5-2-6(10)8(12)7(11)3-5;7-4-1-3(10)2-5(8)6(4)9/h2-3H,1H2;1-2H
InChIKeyAIAQPCIIACFDOZ-UHFFFAOYSA-N
MW549.92 g/mol
LogP8.45
Rot. Bonds1

About 1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene

1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene (PubChem CID 157121631) has the molecular formula C15H6Cl4F5I and a molecular weight of 549.92 g/mol. Its IUPAC name is 1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
PubChem CID157121631
Molecular FormulaC15H6Cl4F5I
Molecular Weight549.92 g/mol
Exact Mass547.82
IUPAC Name1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F.Fc1c(Cl)cc(I)cc1Cl
InChIInChI=1S/C9H4Cl2F4.C6H2Cl2FI/c1-4(9(13,14)15)5-2-6(10)8(12)7(11)3-5;7-4-1-3(10)2-5(8)6(4)9/h2-3H,1H2;1-2H
InChIKeyAIAQPCIIACFDOZ-UHFFFAOYSA-N
XLogP8.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.92
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 161498560
1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 67427586
2,6-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)pyridine
CID 86664620
1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 162348211
1,3-bis(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 150115521
5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone
CID 160613333
1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 130352597
2-(3,5-dichloro-4-fluorophenyl)-2-oxoacetic acid
CID 117345896
3-(3,5-dichloro-4-fluorophenyl)propan-1-ol
CID 117318967
1,3-dichloro-5-(3,3,4,4,4-pentafluorobut-1-en-2-yl)benzene
CID 86685056
4-(3,3,3-trifluoroprop-1-en-2-yl)phenol
CID 58177606
1-(3,5-dichloro-2,4-difluorophenyl)-2,2,2-trifluoroethanone;1,3-dichloro-2,4-difluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;methanidyl(triphenyl)phosphanium
CID 158849851

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The IUPAC name of 1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene (CID 157121631) is 1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene.
What is the SMILES notation for 1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The canonical SMILES for 1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene is C=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F.Fc1c(Cl)cc(I)cc1Cl.
What is the InChIKey of 1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The InChIKey is AIAQPCIIACFDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F4.C6H2Cl2FI/c1-4(9(13,14)15)5-2-6(10)8(12)7(11)3-5;7-4-1-3(10)2-5(8)6(4)9/h2-3H,1H2;1-2H.
What are the key properties of 1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene has a molecular weight of 549.92 g/mol, XLogP of 8.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene is sourced from PubChem (CID 157121631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).