chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C12H6Cl3F3O3 — CID 118222305

IUPACchloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCl)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C12H6Cl3F3O3/c13-4-20-11(19)7-2-5-1-6(14)3-8(15)9(5)21-10(7)12(16,17)18/h1-3,10H,4H2
InChIKeyVXGXHERBMSBHSS-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.44
Rot. Bonds2

About chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118222305) has the molecular formula C12H6Cl3F3O3 and a molecular weight of 361.53 g/mol. Its IUPAC name is chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namechloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118222305
Molecular FormulaC12H6Cl3F3O3
Molecular Weight361.53 g/mol
Exact Mass359.93
IUPAC Namechloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCl)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C12H6Cl3F3O3/c13-4-20-11(19)7-2-5-1-6(14)3-8(15)9(5)21-10(7)12(16,17)18/h1-3,10H,4H2
InChIKeyVXGXHERBMSBHSS-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118222305) is chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCCl)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is VXGXHERBMSBHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3F3O3/c13-4-20-11(19)7-2-5-1-6(14)3-8(15)9(5)21-10(7)12(16,17)18/h1-3,10H,4H2.
What are the key properties of chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 361.53 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118222305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).