1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene

C18H18ClF — CID 116518498

IUPAC1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene
SMILESFc1ccc(CC(CCl)C2CC2c2ccccc2)cc1
InChIInChI=1S/C18H18ClF/c19-12-15(10-13-6-8-16(20)9-7-13)18-11-17(18)14-4-2-1-3-5-14/h1-9,15,17-18H,10-12H2
InChIKeyKIRHOMGNZQKZFM-UHFFFAOYSA-N
MW288.79 g/mol
LogP5.03
Rot. Bonds5

About 1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene

1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene (PubChem CID 116518498) has the molecular formula C18H18ClF and a molecular weight of 288.79 g/mol. Its IUPAC name is 1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene
PubChem CID116518498
Molecular FormulaC18H18ClF
Molecular Weight288.79 g/mol
Exact Mass288.11
IUPAC Name1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene
SMILESFc1ccc(CC(CCl)C2CC2c2ccccc2)cc1
InChIInChI=1S/C18H18ClF/c19-12-15(10-13-6-8-16(20)9-7-13)18-11-17(18)14-4-2-1-3-5-14/h1-9,15,17-18H,10-12H2
InChIKeyKIRHOMGNZQKZFM-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.79
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene?
The IUPAC name of 1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene (CID 116518498) is 1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene.
What is the SMILES notation for 1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene?
The canonical SMILES for 1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene is Fc1ccc(CC(CCl)C2CC2c2ccccc2)cc1.
What is the InChIKey of 1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene?
The InChIKey is KIRHOMGNZQKZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF/c19-12-15(10-13-6-8-16(20)9-7-13)18-11-17(18)14-4-2-1-3-5-14/h1-9,15,17-18H,10-12H2.
What are the key properties of 1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene?
1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene has a molecular weight of 288.79 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2-phenylcyclopropyl)propyl]-4-fluorobenzene is sourced from PubChem (CID 116518498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).