1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene

C9H6F3I — CID 162348211

IUPAC1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1cccc(I)c1)C(F)(F)F
InChIInChI=1S/C9H6F3I/c1-6(9(10,11)12)7-3-2-4-8(13)5-7/h2-5H,1H2
InChIKeyCLKAHFLQPWZCFS-UHFFFAOYSA-N
MW298.05 g/mol
LogP3.87
Rot. Bonds1

About 1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene

1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene (PubChem CID 162348211) has the molecular formula C9H6F3I and a molecular weight of 298.05 g/mol. Its IUPAC name is 1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene.

Molecular Properties

Compound Name1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene
PubChem CID162348211
Molecular FormulaC9H6F3I
Molecular Weight298.05 g/mol
Exact Mass297.95
IUPAC Name1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1cccc(I)c1)C(F)(F)F
InChIInChI=1S/C9H6F3I/c1-6(9(10,11)12)7-3-2-4-8(13)5-7/h2-5H,1H2
InChIKeyCLKAHFLQPWZCFS-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.05
LogP ≤ 53.87
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

1,3-bis(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 150115521
[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]methanamine
CID 130564880
4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one
CID 114976562
1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
CID 2850310
1,3-dichloro-2-fluoro-5-iodobenzene;1,3-dichloro-2-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 157121631
4-(3,3,3-trifluoroprop-1-en-2-yl)phenol
CID 58177606
(4-fluorophenyl)-(3-iodophenyl)methanone
CID 24722824
1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 161498560
tert-butyl 3-iodobenzoate
CID 18386959
CID 90811599
CID 90811599
3-iodo-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854865
N-[2-chloro-3-(trifluoromethyl)phenyl]-3-iodobenzamide
CID 121454119

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The IUPAC name of 1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene (CID 162348211) is 1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene.
What is the SMILES notation for 1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The canonical SMILES for 1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene is C=C(c1cccc(I)c1)C(F)(F)F.
What is the InChIKey of 1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The InChIKey is CLKAHFLQPWZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3I/c1-6(9(10,11)12)7-3-2-4-8(13)5-7/h2-5H,1H2.
What are the key properties of 1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene has a molecular weight of 298.05 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(3,3,3-trifluoroprop-1-en-2-yl)benzene is sourced from PubChem (CID 162348211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).