2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene

C14H10ClFO — CID 21408998

IUPAC2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESFc1c2cccc1-2.O=C(CCl)c1ccccc1
InChIInChI=1S/C8H7ClO.C6H3F/c9-6-8(10)7-4-2-1-3-5-7;7-6-4-2-1-3-5(4)6/h1-5H,6H2;1-3H
InChIKeyOGOATCQIIOXATG-UHFFFAOYSA-N
MW248.68 g/mol
LogP3.91
Rot. Bonds2

About 2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene

2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 21408998) has the molecular formula C14H10ClFO and a molecular weight of 248.68 g/mol. Its IUPAC name is 2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Name2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID21408998
Molecular FormulaC14H10ClFO
Molecular Weight248.68 g/mol
Exact Mass248.04
IUPAC Name2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESFc1c2cccc1-2.O=C(CCl)c1ccccc1
InChIInChI=1S/C8H7ClO.C6H3F/c9-6-8(10)7-4-2-1-3-5-7;7-6-4-2-1-3-5(4)6/h1-5H,6H2;1-3H
InChIKeyOGOATCQIIOXATG-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.68
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of 2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene (CID 21408998) is 2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for 2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for 2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene is Fc1c2cccc1-2.O=C(CCl)c1ccccc1.
What is the InChIKey of 2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is OGOATCQIIOXATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO.C6H3F/c9-6-8(10)7-4-2-1-3-5-7;7-6-4-2-1-3-5(4)6/h1-5H,6H2;1-3H.
What are the key properties of 2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene?
2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 248.68 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 21408998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).