1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene

C17H15Cl2FO — CID 166636401

IUPAC1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene
SMILESC[C@H](Oc1cccc(C2CC2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C17H15Cl2FO/c1-10(16-14(18)7-8-15(20)17(16)19)21-13-4-2-3-12(9-13)11-5-6-11/h2-4,7-11H,5-6H2,1H3/t10-/m0/s1
InChIKeyZAMMQGANIXVJNG-JTQLQIEISA-N
MW325.21 g/mol
LogP6.15
Rot. Bonds4

About 1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene

1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene (PubChem CID 166636401) has the molecular formula C17H15Cl2FO and a molecular weight of 325.21 g/mol. Its IUPAC name is 1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene
PubChem CID166636401
Molecular FormulaC17H15Cl2FO
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene
SMILESC[C@H](Oc1cccc(C2CC2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C17H15Cl2FO/c1-10(16-14(18)7-8-15(20)17(16)19)21-13-4-2-3-12(9-13)11-5-6-11/h2-4,7-11H,5-6H2,1H3/t10-/m0/s1
InChIKeyZAMMQGANIXVJNG-JTQLQIEISA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.21
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene?
The IUPAC name of 1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene (CID 166636401) is 1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene.
What is the SMILES notation for 1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene?
The canonical SMILES for 1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene is C[C@H](Oc1cccc(C2CC2)c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene?
The InChIKey is ZAMMQGANIXVJNG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15Cl2FO/c1-10(16-14(18)7-8-15(20)17(16)19)21-13-4-2-3-12(9-13)11-5-6-11/h2-4,7-11H,5-6H2,1H3/t10-/m0/s1.
What are the key properties of 1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene?
1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene has a molecular weight of 325.21 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[(1S)-1-(3-cyclopropylphenoxy)ethyl]-4-fluorobenzene is sourced from PubChem (CID 166636401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).