1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene

C9H2F9IO — CID 118847326

IUPAC1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)Oc1cc(C(F)(F)F)c(I)cc1C(F)(F)F
InChIInChI=1S/C9H2F9IO/c10-7(11,12)3-2-6(20-9(16,17)18)4(1-5(3)19)8(13,14)15/h1-2H
InChIKeyRJRVFCQJWVMTTG-UHFFFAOYSA-N
MW424.00 g/mol
LogP5.23
Rot. Bonds1

About 1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene

1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene (PubChem CID 118847326) has the molecular formula C9H2F9IO and a molecular weight of 424.00 g/mol. Its IUPAC name is 1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene
PubChem CID118847326
Molecular FormulaC9H2F9IO
Molecular Weight424.00 g/mol
Exact Mass423.90
IUPAC Name1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)Oc1cc(C(F)(F)F)c(I)cc1C(F)(F)F
InChIInChI=1S/C9H2F9IO/c10-7(11,12)3-2-6(20-9(16,17)18)4(1-5(3)19)8(13,14)15/h1-2H
InChIKeyRJRVFCQJWVMTTG-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.00
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-iodo-5-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003510
1-bromo-2-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171033015
2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline
CID 119024432
1-chloro-5-fluoro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171009079
2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene
CID 172676650
1,4-diiodo-2-(trifluoromethoxy)benzene
CID 146764437
1-fluoro-2,5-diiodo-4-(trifluoromethoxy)benzene
CID 118841669
2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134667886
5-bromo-2-(trifluoromethoxy)-4-(trifluoromethyl)aniline
CID 134629385
1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131379370
5-iodo-2-(trifluoromethoxy)benzonitrile
CID 121228614
4-methylsulfanyl-2-(trifluoromethoxy)-1-(trifluoromethyl)benzene
CID 170999546

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene (CID 118847326) is 1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene is FC(F)(F)Oc1cc(C(F)(F)F)c(I)cc1C(F)(F)F.
What is the InChIKey of 1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene?
The InChIKey is RJRVFCQJWVMTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F9IO/c10-7(11,12)3-2-6(20-9(16,17)18)4(1-5(3)19)8(13,14)15/h1-2H.
What are the key properties of 1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene?
1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene has a molecular weight of 424.00 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 118847326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).