trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H19Cl2FO2 — CID 88758972

IUPACtrans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H19Cl2FO2/c1-21(2)17(11-18(22)23)19(21)20(25)26-12-13-4-3-5-15(10-13)14-6-8-16(24)9-7-14/h3-11,17,19H,12H2,1-2H3/t17-,19-/m1/s1
InChIKeyQVPZKGKONIKSNA-IEBWSBKVSA-N
MW393.29 g/mol
LogP6.13
Rot. Bonds5

About trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88758972) has the molecular formula C21H19Cl2FO2 and a molecular weight of 393.29 g/mol. Its IUPAC name is trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88758972
Molecular FormulaC21H19Cl2FO2
Molecular Weight393.29 g/mol
Exact Mass392.07
IUPAC Nametrans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H19Cl2FO2/c1-21(2)17(11-18(22)23)19(21)20(25)26-12-13-4-3-5-15(10-13)14-6-8-16(24)9-7-14/h3-11,17,19H,12H2,1-2H3/t17-,19-/m1/s1
InChIKeyQVPZKGKONIKSNA-IEBWSBKVSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.29
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88758972) is trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[3-(4-fluorophenyl)phenyl]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)OCc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QVPZKGKONIKSNA-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H19Cl2FO2/c1-21(2)17(11-18(22)23)19(21)20(25)26-12-13-4-3-5-15(10-13)14-6-8-16(24)9-7-14/h3-11,17,19H,12H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 393.29 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88758972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).