trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate

About trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate

trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate (PubChem CID 12901016) has the molecular formula C22H20Cl3NO3 and a molecular weight of 452.77 g/mol. Its IUPAC name is trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name	trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
PubChem CID	12901016
Molecular Formula	C22H20Cl3NO3
Molecular Weight	452.77 g/mol
Exact Mass	451.05
IUPAC Name	trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
SMILES	CC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1CC(Cl)(Cl)Cl
InChI	InChI=1S/C22H20Cl3NO3/c1-21(2)17(12-22(23,24)25)19(21)20(27)29-18(13-26)14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h3-11,17-19H,12H2,1-2H3/t17-,18?,19-/m0/s1
InChIKey	BVKSFHLMQYSSKQ-JVUMBYKBSA-N
XLogP	6.62
TPSA	59.32 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.77
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?

The IUPAC name of trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate (CID 12901016) is trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate.

What is the SMILES notation for trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?

The canonical SMILES for trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1CC(Cl)(Cl)Cl.

What is the InChIKey of trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?

The InChIKey is BVKSFHLMQYSSKQ-JVUMBYKBSA-N. The full InChI is InChI=1S/C22H20Cl3NO3/c1-21(2)17(12-22(23,24)25)19(21)20(27)29-18(13-26)14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h3-11,17-19H,12H2,1-2H3/t17-,18?,19-/m0/s1.

What are the key properties of trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?

trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate has a molecular weight of 452.77 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 12901016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).