3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one

C13H12ClFO — CID 107382870

IUPAC3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one
SMILESO=C1C=C(c2cc(F)ccc2Cl)CCCC1
InChIInChI=1S/C13H12ClFO/c14-13-6-5-10(15)8-12(13)9-3-1-2-4-11(16)7-9/h5-8H,1-4H2
InChIKeyKKXOFNDKAMKVHN-UHFFFAOYSA-N
MW238.69 g/mol
LogP4.01
Rot. Bonds1

About 3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one

3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one (PubChem CID 107382870) has the molecular formula C13H12ClFO and a molecular weight of 238.69 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one
PubChem CID107382870
Molecular FormulaC13H12ClFO
Molecular Weight238.69 g/mol
Exact Mass238.06
IUPAC Name3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one
SMILESO=C1C=C(c2cc(F)ccc2Cl)CCCC1
InChIInChI=1S/C13H12ClFO/c14-13-6-5-10(15)8-12(13)9-3-1-2-4-11(16)7-9/h5-8H,1-4H2
InChIKeyKKXOFNDKAMKVHN-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one?
The IUPAC name of 3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one (CID 107382870) is 3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one?
The canonical SMILES for 3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one is O=C1C=C(c2cc(F)ccc2Cl)CCCC1.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one?
The InChIKey is KKXOFNDKAMKVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFO/c14-13-6-5-10(15)8-12(13)9-3-1-2-4-11(16)7-9/h5-8H,1-4H2.
What are the key properties of 3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one?
3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one has a molecular weight of 238.69 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one is sourced from PubChem (CID 107382870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).