1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene

C5H3ClF6O — CID 610615

IUPAC1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene
SMILESCOC(Cl)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3ClF6O/c1-13-3(6)2(4(7,8)9)5(10,11)12/h1H3
InChIKeyBBTLBGRYVDAQJT-UHFFFAOYSA-N
MW228.52 g/mol
LogP3.21
Rot. Bonds1

About 1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene

1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene (PubChem CID 610615) has the molecular formula C5H3ClF6O and a molecular weight of 228.52 g/mol. Its IUPAC name is 1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene.

Molecular Properties

Compound Name1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene
PubChem CID610615
Molecular FormulaC5H3ClF6O
Molecular Weight228.52 g/mol
Exact Mass227.98
IUPAC Name1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene
SMILESCOC(Cl)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3ClF6O/c1-13-3(6)2(4(7,8)9)5(10,11)12/h1H3
InChIKeyBBTLBGRYVDAQJT-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene?
The IUPAC name of 1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene (CID 610615) is 1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene.
What is the SMILES notation for 1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene?
The canonical SMILES for 1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene is COC(Cl)=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene?
The InChIKey is BBTLBGRYVDAQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF6O/c1-13-3(6)2(4(7,8)9)5(10,11)12/h1H3.
What are the key properties of 1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene?
1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene has a molecular weight of 228.52 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,3,3-trifluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene is sourced from PubChem (CID 610615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).