1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene

C18H12Cl2F6O — CID 122615774

IUPAC1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene
SMILESCOc1ccc([C@H]2[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2(Cl)Cl)cc1
InChIInChI=1S/C18H12Cl2F6O/c1-27-13-4-2-9(3-5-13)14-15(16(14,19)20)10-6-11(17(21,22)23)8-12(7-10)18(24,25)26/h2-8,14-15H,1H3/t14-,15-/m0/s1
InChIKeyOCDIOOYWNVCKGN-GJZGRUSLSA-N
MW429.19 g/mol
LogP6.79
Rot. Bonds3

About 1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene

1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 122615774) has the molecular formula C18H12Cl2F6O and a molecular weight of 429.19 g/mol. Its IUPAC name is 1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID122615774
Molecular FormulaC18H12Cl2F6O
Molecular Weight429.19 g/mol
Exact Mass428.02
IUPAC Name1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene
SMILESCOc1ccc([C@H]2[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2(Cl)Cl)cc1
InChIInChI=1S/C18H12Cl2F6O/c1-27-13-4-2-9(3-5-13)14-15(16(14,19)20)10-6-11(17(21,22)23)8-12(7-10)18(24,25)26/h2-8,14-15H,1H3/t14-,15-/m0/s1
InChIKeyOCDIOOYWNVCKGN-GJZGRUSLSA-N
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.19
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene (CID 122615774) is 1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene is COc1ccc([C@H]2[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2(Cl)Cl)cc1.
What is the InChIKey of 1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is OCDIOOYWNVCKGN-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H12Cl2F6O/c1-27-13-4-2-9(3-5-13)14-15(16(14,19)20)10-6-11(17(21,22)23)8-12(7-10)18(24,25)26/h2-8,14-15H,1H3/t14-,15-/m0/s1.
What are the key properties of 1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene?
1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 429.19 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 122615774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).