1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene

C16H12F5I — CID 163549667

IUPAC1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene
SMILESCc1c(F)cc(CCc2ccc(I)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C16H12F5I/c1-9-13(17)7-11(8-14(9)18)3-2-10-4-5-15(22)12(6-10)16(19,20)21/h4-8H,2-3H2,1H3
InChIKeyFHZZISJQSXEMKS-UHFFFAOYSA-N
MW426.17 g/mol
LogP5.68
Rot. Bonds3

About 1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene

1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene (PubChem CID 163549667) has the molecular formula C16H12F5I and a molecular weight of 426.17 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene
PubChem CID163549667
Molecular FormulaC16H12F5I
Molecular Weight426.17 g/mol
Exact Mass425.99
IUPAC Name1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene
SMILESCc1c(F)cc(CCc2ccc(I)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C16H12F5I/c1-9-13(17)7-11(8-14(9)18)3-2-10-4-5-15(22)12(6-10)16(19,20)21/h4-8H,2-3H2,1H3
InChIKeyFHZZISJQSXEMKS-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.17
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[4-iodo-3-(trifluoromethyl)phenyl]propanal
CID 134638258
[4-iodo-3-(trifluoromethyl)phenyl]methanamine
CID 53414331
4-(bromomethyl)-1-iodo-2-(trifluoromethyl)benzene
CID 98041510
1-fluoro-4-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene
CID 59545613
4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol
CID 163500023
5-ethyl-2-methyl-1,3-bis(trifluoromethyl)benzene
CID 135742866
3-(3,5-difluoro-4-methylphenyl)propan-1-amine
CID 117280226
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
(2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine
CID 162550184
1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-3-amine
CID 107290165
1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentan-3-ol
CID 107290287
1,3-difluoro-2-methyl-5-(3-phenoxypropyl)benzene
CID 59931472

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene?
The IUPAC name of 1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene (CID 163549667) is 1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene.
What is the SMILES notation for 1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene?
The canonical SMILES for 1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene is Cc1c(F)cc(CCc2ccc(I)c(C(F)(F)F)c2)cc1F.
What is the InChIKey of 1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene?
The InChIKey is FHZZISJQSXEMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5I/c1-9-13(17)7-11(8-14(9)18)3-2-10-4-5-15(22)12(6-10)16(19,20)21/h4-8H,2-3H2,1H3.
What are the key properties of 1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene?
1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene has a molecular weight of 426.17 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene is sourced from PubChem (CID 163549667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).