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

C21H19Cl2FO2 — CID 88757633

IUPACtrans-[3-(3-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(-c2cccc(F)c2)c1
InChIInChI=1S/C21H19Cl2FO2/c1-21(2)17(11-18(22)23)19(21)20(25)26-12-13-5-3-6-14(9-13)15-7-4-8-16(24)10-15/h3-11,17,19H,12H2,1-2H3/t17-,19-/m1/s1
InChIKeyOXJWPRBJKZFLDD-IEBWSBKVSA-N
MW393.29 g/mol
LogP6.13
Rot. Bonds5

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

trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88757633) has the molecular formula C21H19Cl2FO2 and a molecular weight of 393.29 g/mol. Its IUPAC name is trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88757633
Molecular FormulaC21H19Cl2FO2
Molecular Weight393.29 g/mol
Exact Mass392.07
IUPAC Nametrans-[3-(3-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(-c2cccc(F)c2)c1
InChIInChI=1S/C21H19Cl2FO2/c1-21(2)17(11-18(22)23)19(21)20(25)26-12-13-5-3-6-14(9-13)15-7-4-8-16(24)10-15/h3-11,17,19H,12H2,1-2H3/t17-,19-/m1/s1
InChIKeyOXJWPRBJKZFLDD-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

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

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Related Compounds

trans-[3-(4-fluorophenyl)phenyl]methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54249336
trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88758972
trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 102061024
trans-(3-phenylphenyl)methyl (1R,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88777574
trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 86739182
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
trans-(3-phenylphenyl)methyl (1R,3R)-3-[(E)-2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88776843
(3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 20839680
trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 70584004
(3-phenylphenyl)methyl 3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88777036
2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid
CID 139896329
(2,4-difluorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88762582

Frequently Asked Questions

What is the IUPAC name of trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88757633) is trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[3-(3-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(-c2cccc(F)c2)c1.
What is the InChIKey of trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OXJWPRBJKZFLDD-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H19Cl2FO2/c1-21(2)17(11-18(22)23)19(21)20(25)26-12-13-5-3-6-14(9-13)15-7-4-8-16(24)10-15/h3-11,17,19H,12H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[3-(3-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-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88757633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).