1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene

C16H12Cl3FO — CID 122615437

IUPAC1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene
SMILESCOc1ccc([C@H]2[C@H](c3cc(F)cc(Cl)c3)C2(Cl)Cl)cc1
InChIInChI=1S/C16H12Cl3FO/c1-21-13-4-2-9(3-5-13)14-15(16(14,18)19)10-6-11(17)8-12(20)7-10/h2-8,14-15H,1H3/t14-,15-/m0/s1
InChIKeyUVEOTILLLIFNSY-GJZGRUSLSA-N
MW345.63 g/mol
LogP5.54
Rot. Bonds3

About 1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene

1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene (PubChem CID 122615437) has the molecular formula C16H12Cl3FO and a molecular weight of 345.63 g/mol. Its IUPAC name is 1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene
PubChem CID122615437
Molecular FormulaC16H12Cl3FO
Molecular Weight345.63 g/mol
Exact Mass343.99
IUPAC Name1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene
SMILESCOc1ccc([C@H]2[C@H](c3cc(F)cc(Cl)c3)C2(Cl)Cl)cc1
InChIInChI=1S/C16H12Cl3FO/c1-21-13-4-2-9(3-5-13)14-15(16(14,18)19)10-6-11(17)8-12(20)7-10/h2-8,14-15H,1H3/t14-,15-/m0/s1
InChIKeyUVEOTILLLIFNSY-GJZGRUSLSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.63
LogP ≤ 55.54
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-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene?
The IUPAC name of 1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene (CID 122615437) is 1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene.
What is the SMILES notation for 1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene?
The canonical SMILES for 1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene is COc1ccc([C@H]2[C@H](c3cc(F)cc(Cl)c3)C2(Cl)Cl)cc1.
What is the InChIKey of 1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene?
The InChIKey is UVEOTILLLIFNSY-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H12Cl3FO/c1-21-13-4-2-9(3-5-13)14-15(16(14,18)19)10-6-11(17)8-12(20)7-10/h2-8,14-15H,1H3/t14-,15-/m0/s1.
What are the key properties of 1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene?
1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene has a molecular weight of 345.63 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene is sourced from PubChem (CID 122615437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).