1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene

C11H11F4IO — CID 114774977

IUPAC1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene
SMILESFc1ccccc1C(CI)OCCC(F)(F)F
InChIInChI=1S/C11H11F4IO/c12-9-4-2-1-3-8(9)10(7-16)17-6-5-11(13,14)15/h1-4,10H,5-7H2
InChIKeyHVDWJDXYTNQFDM-UHFFFAOYSA-N
MW362.10 g/mol
LogP4.27
Rot. Bonds5

About 1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene

1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene (PubChem CID 114774977) has the molecular formula C11H11F4IO and a molecular weight of 362.10 g/mol. Its IUPAC name is 1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene
PubChem CID114774977
Molecular FormulaC11H11F4IO
Molecular Weight362.10 g/mol
Exact Mass361.98
IUPAC Name1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene
SMILESFc1ccccc1C(CI)OCCC(F)(F)F
InChIInChI=1S/C11H11F4IO/c12-9-4-2-1-3-8(9)10(7-16)17-6-5-11(13,14)15/h1-4,10H,5-7H2
InChIKeyHVDWJDXYTNQFDM-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.10
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774814
1-bromo-2-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774524
2-(2-fluorophenyl)-2-(3-methoxy-3-methylbutoxy)-N-methylethanamine
CID 106667015
1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774807
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619
5,5,5-trifluoro-1-(2-fluorophenyl)pentan-1-ol
CID 115515409
2-(2-fluorophenyl)-2-(2-propan-2-yloxyethoxy)ethanamine
CID 55018888
2-(2-fluorophenyl)-N-methyl-2-propoxyethanamine
CID 62108186
N-[2-(2-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]cyclopropanamine
CID 82957812
1-chloro-2-(2-iodo-1-propoxyethyl)benzene
CID 114772032
N-[2-(2-fluorophenyl)-2-(3-methylbutoxy)ethyl]-2-methylpropan-2-amine
CID 62107937
1-fluoro-2-[2-iodo-1-(2-methylcyclohexyl)oxyethyl]benzene
CID 114772726

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene?
The IUPAC name of 1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene (CID 114774977) is 1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene.
What is the SMILES notation for 1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene?
The canonical SMILES for 1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene is Fc1ccccc1C(CI)OCCC(F)(F)F.
What is the InChIKey of 1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene?
The InChIKey is HVDWJDXYTNQFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4IO/c12-9-4-2-1-3-8(9)10(7-16)17-6-5-11(13,14)15/h1-4,10H,5-7H2.
What are the key properties of 1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene?
1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene has a molecular weight of 362.10 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-iodo-1-(3,3,3-trifluoropropoxy)ethyl]benzene is sourced from PubChem (CID 114774977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).