4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane

C5H6Cl2F3I — CID 21459329

IUPAC4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane
SMILESFC(F)(F)C(CCl)C(I)CCl
InChIInChI=1S/C5H6Cl2F3I/c6-1-3(4(11)2-7)5(8,9)10/h3-4H,1-2H2
InChIKeyAZTCEEBYQFFCNN-UHFFFAOYSA-N
MW320.91 g/mol
LogP3.45
Rot. Bonds3

About 4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane

4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane (PubChem CID 21459329) has the molecular formula C5H6Cl2F3I and a molecular weight of 320.91 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane
PubChem CID21459329
Molecular FormulaC5H6Cl2F3I
Molecular Weight320.91 g/mol
Exact Mass319.88
IUPAC Name4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane
SMILESFC(F)(F)C(CCl)C(I)CCl
InChIInChI=1S/C5H6Cl2F3I/c6-1-3(4(11)2-7)5(8,9)10/h3-4H,1-2H2
InChIKeyAZTCEEBYQFFCNN-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.91
LogP ≤ 53.45
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

3-chloro-1,1,1-trifluoropropan-2-ol;hydrate
CID 172788592
3-chloro-1,1,1,2-tetrafluoropropane
CID 166072722
6-chloro-1,1,1,2,2,3,3,4,4-nonafluoro-5-iodohexane
CID 71337308
1,1,1,4,4,4-hexafluoro-2,3-diiodobutane
CID 139684738
2,4-dichloro-1,1,1,3-tetrafluorobutane
CID 54422561
(2R)-3,3,3-trifluoro-2-iodopropan-1-ol
CID 126560574
2-chloro-1,1,1-trifluoroethane;1,2-dichloro-1-fluoroethane
CID 157357085
4-chloro-1,1,1,3-tetrafluorobutane
CID 174723522
1,1,1,7,7,7-hexafluoro-3,4,5-tris(trifluoromethyl)heptane
CID 155426973
1,2,3,4-tetrachlorobutane
CID 155672172
(4S)-1,1,1,5,5,5-hexafluoropentane-2,4-diol
CID 135017833
2-chloro-1,1,1-trifluoroethane;2-methylpropane
CID 161109938

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane?
The IUPAC name of 4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane (CID 21459329) is 4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane is FC(F)(F)C(CCl)C(I)CCl.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane?
The InChIKey is AZTCEEBYQFFCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2F3I/c6-1-3(4(11)2-7)5(8,9)10/h3-4H,1-2H2.
What are the key properties of 4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane?
4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane has a molecular weight of 320.91 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1,1,1-trifluoro-3-iodobutane is sourced from PubChem (CID 21459329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).