1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane

C7H8F3I — CID 174267124

IUPAC1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane
SMILESFC(F)(F)C1CC2(I)CC1C2
InChIInChI=1S/C7H8F3I/c8-7(9,10)5-3-6(11)1-4(5)2-6/h4-5H,1-3H2
InChIKeyHEIVTJUPBULDHF-UHFFFAOYSA-N
MW276.04 g/mol
LogP3.15
Rot. Bonds

About 1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane

1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane (PubChem CID 174267124) has the molecular formula C7H8F3I and a molecular weight of 276.04 g/mol. Its IUPAC name is 1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane
PubChem CID174267124
Molecular FormulaC7H8F3I
Molecular Weight276.04 g/mol
Exact Mass275.96
IUPAC Name1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane
SMILESFC(F)(F)C1CC2(I)CC1C2
InChIInChI=1S/C7H8F3I/c8-7(9,10)5-3-6(11)1-4(5)2-6/h4-5H,1-3H2
InChIKeyHEIVTJUPBULDHF-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-3-(trifluoromethyl)cyclobutane
CID 149228087
1,2,3-trifluoro-5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 158626208
2,5-difluoro-3-(trifluoromethyl)thiolane 1,1-dioxide
CID 67425968
2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 89159384
2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid
CID 123346666
1-methyl-2-(trifluoromethyl)cyclopropane
CID 19768867
trans-(1S,2S)-2-(trifluoromethyl)cyclopropan-1-amine
CID 28901541
2,2,4,5-tetrakis(trifluoromethyl)thiolane 1,1-dioxide
CID 162042783
1-(iodomethyl)-2-(trifluoromethyl)cyclopropane
CID 162613655
2-iodo-1-(trifluoromethyl)bicyclo[1.1.1]pentane
CID 175699105
2-methyl-4-(trifluoromethyl)bicyclo[3.1.1]heptane
CID 123465196
6-(trifluoromethyl)spiro[3.3]heptan-2-ol
CID 167729964

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane?
The IUPAC name of 1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane (CID 174267124) is 1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane.
What is the SMILES notation for 1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane?
The canonical SMILES for 1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane is FC(F)(F)C1CC2(I)CC1C2.
What is the InChIKey of 1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane?
The InChIKey is HEIVTJUPBULDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3I/c8-7(9,10)5-3-6(11)1-4(5)2-6/h4-5H,1-3H2.
What are the key properties of 1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane?
1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane has a molecular weight of 276.04 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(trifluoromethyl)bicyclo[2.1.1]hexane is sourced from PubChem (CID 174267124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).