1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene

C15H13ClF2O — CID 39382545

IUPAC1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene
SMILESFc1ccc(O[C@@H](CCCl)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H13ClF2O/c16-10-9-15(11-1-3-12(17)4-2-11)19-14-7-5-13(18)6-8-14/h1-8,15H,9-10H2/t15-/m0/s1
InChIKeyYLQVPRXQZIQPAM-HNNXBMFYSA-N
MW282.72 g/mol
LogP4.71
Rot. Bonds5

About 1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene

1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene (PubChem CID 39382545) has the molecular formula C15H13ClF2O and a molecular weight of 282.72 g/mol. Its IUPAC name is 1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene
PubChem CID39382545
Molecular FormulaC15H13ClF2O
Molecular Weight282.72 g/mol
Exact Mass282.06
IUPAC Name1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene
SMILESFc1ccc(O[C@@H](CCCl)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H13ClF2O/c16-10-9-15(11-1-3-12(17)4-2-11)19-14-7-5-13(18)6-8-14/h1-8,15H,9-10H2/t15-/m0/s1
InChIKeyYLQVPRXQZIQPAM-HNNXBMFYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 54.71
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-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene?
The IUPAC name of 1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene (CID 39382545) is 1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene?
The canonical SMILES for 1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene is Fc1ccc(O[C@@H](CCCl)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene?
The InChIKey is YLQVPRXQZIQPAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13ClF2O/c16-10-9-15(11-1-3-12(17)4-2-11)19-14-7-5-13(18)6-8-14/h1-8,15H,9-10H2/t15-/m0/s1.
What are the key properties of 1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene?
1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene has a molecular weight of 282.72 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-chloro-1-(4-fluorophenoxy)propyl]-4-fluorobenzene is sourced from PubChem (CID 39382545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).