[2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C17H16ClF5O2 — CID 123671734

IUPAC[2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(Cl)=CC1C(C(=O)OCc2ccc(F)c(C(F)(F)F)c2F)C1(C)C
InChIInChI=1S/C17H16ClF5O2/c1-8(18)6-10-12(16(10,2)3)15(24)25-7-9-4-5-11(19)13(14(9)20)17(21,22)23/h4-6,10,12H,7H2,1-3H3
InChIKeyUCQHPWIITRQXSQ-UHFFFAOYSA-N
MW382.76 g/mol
LogP5.44
Rot. Bonds4

About [2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

[2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 123671734) has the molecular formula C17H16ClF5O2 and a molecular weight of 382.76 g/mol. Its IUPAC name is [2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID123671734
Molecular FormulaC17H16ClF5O2
Molecular Weight382.76 g/mol
Exact Mass382.08
IUPAC Name[2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(Cl)=CC1C(C(=O)OCc2ccc(F)c(C(F)(F)F)c2F)C1(C)C
InChIInChI=1S/C17H16ClF5O2/c1-8(18)6-10-12(16(10,2)3)15(24)25-7-9-4-5-11(19)13(14(9)20)17(21,22)23/h4-6,10,12H,7H2,1-3H3
InChIKeyUCQHPWIITRQXSQ-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.76
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 123671734) is [2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(Cl)=CC1C(C(=O)OCc2ccc(F)c(C(F)(F)F)c2F)C1(C)C.
What is the InChIKey of [2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is UCQHPWIITRQXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF5O2/c1-8(18)6-10-12(16(10,2)3)15(24)25-7-9-4-5-11(19)13(14(9)20)17(21,22)23/h4-6,10,12H,7H2,1-3H3.
What are the key properties of [2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
[2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 382.76 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 123671734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).