trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate

C18H14Cl3FO2 — CID 177394993

IUPACtrans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)[C@]1(c2ccc(F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H14Cl3FO2/c19-18(20,21)11-24-16(23)17(13-6-8-14(22)9-7-13)10-15(17)12-4-2-1-3-5-12/h1-9,15H,10-11H2/t15-,17-/m0/s1
InChIKeyBEVUVIHHPNSHAJ-RDJZCZTQSA-N
MW387.67 g/mol
LogP5.16
Rot. Bonds4

About trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate

trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate (PubChem CID 177394993) has the molecular formula C18H14Cl3FO2 and a molecular weight of 387.67 g/mol. Its IUPAC name is trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate
PubChem CID177394993
Molecular FormulaC18H14Cl3FO2
Molecular Weight387.67 g/mol
Exact Mass386.00
IUPAC Nametrans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)[C@]1(c2ccc(F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H14Cl3FO2/c19-18(20,21)11-24-16(23)17(13-6-8-14(22)9-7-13)10-15(17)12-4-2-1-3-5-12/h1-9,15H,10-11H2/t15-,17-/m0/s1
InChIKeyBEVUVIHHPNSHAJ-RDJZCZTQSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.67
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 154715636
trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate
CID 162410343
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
CID 11842872
cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate
CID 162419233
trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate
CID 162419377
(1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate
CID 134970549
trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 122384881
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985

Frequently Asked Questions

What is the IUPAC name of trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate (CID 177394993) is trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)[C@]1(c2ccc(F)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is BEVUVIHHPNSHAJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H14Cl3FO2/c19-18(20,21)11-24-16(23)17(13-6-8-14(22)9-7-13)10-15(17)12-4-2-1-3-5-12/h1-9,15H,10-11H2/t15-,17-/m0/s1.
What are the key properties of trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate?
trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 387.67 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 177394993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).