3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane

C5ClF10IO — CID 19917287

IUPAC3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane
SMILESFC(F)(F)OC(F)(F)C(F)(Cl)C(F)(I)C(F)(F)F
InChIInChI=1S/C5ClF10IO/c6-1(7,2(8,17)3(9,10)11)4(12,13)18-5(14,15)16
InChIKeyJDRNWOWTOOAPBG-UHFFFAOYSA-N
MW428.39 g/mol
LogP4.68
Rot. Bonds3

About 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane

3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane (PubChem CID 19917287) has the molecular formula C5ClF10IO and a molecular weight of 428.39 g/mol. Its IUPAC name is 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane.

Molecular Properties

Compound Name3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane
PubChem CID19917287
Molecular FormulaC5ClF10IO
Molecular Weight428.39 g/mol
Exact Mass427.85
IUPAC Name3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane
SMILESFC(F)(F)OC(F)(F)C(F)(Cl)C(F)(I)C(F)(F)F
InChIInChI=1S/C5ClF10IO/c6-1(7,2(8,17)3(9,10)11)4(12,13)18-5(14,15)16
InChIKeyJDRNWOWTOOAPBG-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.68
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'}

Analyze 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dichloro-1,1,2,3,3-pentafluoro-3-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propane
CID 11463803
1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoro-2-iodopropane
CID 101153179
(1S)-1-chloro-1,2,2,2-tetrafluoro-1-iodoethane
CID 95169758
1,2-dichloro-3-(2-chloro-1,1,2,2-tetrafluoroethoxy)-1,1,2,3,3-pentafluoropropane
CID 102345712
1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoro-1-iodoethoxy)-2-(trifluoromethoxy)propane
CID 169224794
1,1,2,2-tetrachloro-1-fluoro-2-(trifluoromethoxy)ethane
CID 15700925
1,1,1,2-tetrachloro-2-fluoro-2-(trifluoromethoxy)ethane
CID 59509986
1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane
CID 140581421
1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate
CID 20758408
1-[1-[1-[1-(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-1,2,2,2-tetrafluoroethoxy]-1,2,2,2-tetrafluoroethoxy]-1,2,2,2-tetrafluoroethoxy]-1,2,2,2-tetrafluoroethanolate
CID 163408249
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanol
CID 87175870
(2-chloro-1,1,2,2-tetrafluoroethyl) hypochlorite;1,1-dichloro-1,2,2,2-tetrafluoroethane
CID 158421583

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane?
The IUPAC name of 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane (CID 19917287) is 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane.
What is the SMILES notation for 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane?
The canonical SMILES for 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane is FC(F)(F)OC(F)(F)C(F)(Cl)C(F)(I)C(F)(F)F.
What is the InChIKey of 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane?
The InChIKey is JDRNWOWTOOAPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5ClF10IO/c6-1(7,2(8,17)3(9,10)11)4(12,13)18-5(14,15)16.
What are the key properties of 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane?
3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane has a molecular weight of 428.39 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1,2,3,4,4-heptafluoro-2-iodo-4-(trifluoromethoxy)butane is sourced from PubChem (CID 19917287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).