trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H18Cl2F2O2 — CID 88691520

IUPACtrans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(F)ccc(-c2ccccc2)c1F
InChIInChI=1S/C21H18Cl2F2O2/c1-21(2)15(10-17(22)23)18(21)20(26)27-11-14-16(24)9-8-13(19(14)25)12-6-4-3-5-7-12/h3-10,15,18H,11H2,1-2H3/t15-,18-/m1/s1
InChIKeyWNUWIGVXOYQIHQ-CRAIPNDOSA-N
MW411.28 g/mol
LogP6.27
Rot. Bonds5

About trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88691520) has the molecular formula C21H18Cl2F2O2 and a molecular weight of 411.28 g/mol. Its IUPAC name is trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88691520
Molecular FormulaC21H18Cl2F2O2
Molecular Weight411.28 g/mol
Exact Mass410.07
IUPAC Nametrans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(F)ccc(-c2ccccc2)c1F
InChIInChI=1S/C21H18Cl2F2O2/c1-21(2)15(10-17(22)23)18(21)20(26)27-11-14-16(24)9-8-13(19(14)25)12-6-4-3-5-7-12/h3-10,15,18H,11H2,1-2H3/t15-,18-/m1/s1
InChIKeyWNUWIGVXOYQIHQ-CRAIPNDOSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.28
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88691520) is trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(F)ccc(-c2ccccc2)c1F.
What is the InChIKey of trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WNUWIGVXOYQIHQ-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H18Cl2F2O2/c1-21(2)15(10-17(22)23)18(21)20(26)27-11-14-16(24)9-8-13(19(14)25)12-6-4-3-5-7-12/h3-10,15,18H,11H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 411.28 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88691520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).