[2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene

C11H12F3IO — CID 114774573

IUPAC[2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene
SMILESCC(OC(CI)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3IO/c1-8(11(12,13)14)16-10(7-15)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeySKVCQVFZZPXZOS-UHFFFAOYSA-N
MW344.11 g/mol
LogP4.13
Rot. Bonds4

About [2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene

[2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene (PubChem CID 114774573) has the molecular formula C11H12F3IO and a molecular weight of 344.11 g/mol. Its IUPAC name is [2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene.

Molecular Properties

Compound Name[2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene
PubChem CID114774573
Molecular FormulaC11H12F3IO
Molecular Weight344.11 g/mol
Exact Mass343.99
IUPAC Name[2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene
SMILESCC(OC(CI)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3IO/c1-8(11(12,13)14)16-10(7-15)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeySKVCQVFZZPXZOS-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 54.13
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-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene
CID 114772880
(2-iodo-1-pentan-2-yloxyethyl)benzene
CID 102984475
1-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66275435
1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-4-methylbenzene
CID 66276376
1-(trifluoromethoxy)propylbenzene
CID 174717015
N-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-2-phenylethanamine
CID 103725392
2-(2,2,3,3,3-pentafluoropropoxy)-2-phenylethanamine
CID 113248979
1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene
CID 66276806
N-methyl-2-(4-methylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66275302
2-[(1S)-2-iodo-1-phenylethoxy]ethanol
CID 125483394
2-(2-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66275640
2-(2-bromophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66276282

Frequently Asked Questions

What is the IUPAC name of [2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene?
The IUPAC name of [2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene (CID 114774573) is [2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene.
What is the SMILES notation for [2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene?
The canonical SMILES for [2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene is CC(OC(CI)c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene?
The InChIKey is SKVCQVFZZPXZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IO/c1-8(11(12,13)14)16-10(7-15)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3.
What are the key properties of [2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene?
[2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene has a molecular weight of 344.11 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene is sourced from PubChem (CID 114774573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).