1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene

C16H13ClF8O — CID 152592469

IUPAC1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)C1Cc1cc(OC(F)(F)F)c(F)cc1F
InChIInChI=1S/C16H13ClF8O/c1-14(2)8(9(14)5-13(17)15(20,21)22)3-7-4-12(26-16(23,24)25)11(19)6-10(7)18/h4-6,8-9H,3H2,1-2H3
InChIKeyYVTMGDCYBFOACS-UHFFFAOYSA-N
MW408.72 g/mol
LogP6.36
Rot. Bonds4

About 1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene

1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene (PubChem CID 152592469) has the molecular formula C16H13ClF8O and a molecular weight of 408.72 g/mol. Its IUPAC name is 1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene
PubChem CID152592469
Molecular FormulaC16H13ClF8O
Molecular Weight408.72 g/mol
Exact Mass408.05
IUPAC Name1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)C1Cc1cc(OC(F)(F)F)c(F)cc1F
InChIInChI=1S/C16H13ClF8O/c1-14(2)8(9(14)5-13(17)15(20,21)22)3-7-4-12(26-16(23,24)25)11(19)6-10(7)18/h4-6,8-9H,3H2,1-2H3
InChIKeyYVTMGDCYBFOACS-UHFFFAOYSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene?
The IUPAC name of 1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene (CID 152592469) is 1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene is CC1(C)C(C=C(Cl)C(F)(F)F)C1Cc1cc(OC(F)(F)F)c(F)cc1F.
What is the InChIKey of 1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene?
The InChIKey is YVTMGDCYBFOACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF8O/c1-14(2)8(9(14)5-13(17)15(20,21)22)3-7-4-12(26-16(23,24)25)11(19)6-10(7)18/h4-6,8-9H,3H2,1-2H3.
What are the key properties of 1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene?
1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene has a molecular weight of 408.72 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 152592469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).