3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one

C14H14ClFO — CID 107888137

IUPAC3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2ccc(Cl)c(F)c2)CCCC1
InChIInChI=1S/C14H14ClFO/c15-13-6-5-11(9-14(13)16)7-10-3-1-2-4-12(17)8-10/h5-6,8-9H,1-4,7H2
InChIKeyCNQBZZVFNAVWRK-UHFFFAOYSA-N
MW252.72 g/mol
LogP4.09
Rot. Bonds2

About 3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one

3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one (PubChem CID 107888137) has the molecular formula C14H14ClFO and a molecular weight of 252.72 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one
PubChem CID107888137
Molecular FormulaC14H14ClFO
Molecular Weight252.72 g/mol
Exact Mass252.07
IUPAC Name3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2ccc(Cl)c(F)c2)CCCC1
InChIInChI=1S/C14H14ClFO/c15-13-6-5-11(9-14(13)16)7-10-3-1-2-4-12(17)8-10/h5-6,8-9H,1-4,7H2
InChIKeyCNQBZZVFNAVWRK-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107382924
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene
CID 107888317
3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-ol
CID 114013021
3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine
CID 107888219
3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one
CID 65174218
2-[(4-chloro-3-fluorophenyl)methyl]cyclopentan-1-one
CID 107882808
3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one
CID 65172036
(4-chloro-3-fluorophenyl)methylazanium
CID 7015596
CID 59280137
CID 59280137
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 65177126
3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one
CID 107382870

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one (CID 107888137) is 3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one is O=C1C=C(Cc2ccc(Cl)c(F)c2)CCCC1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one?
The InChIKey is CNQBZZVFNAVWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO/c15-13-6-5-11(9-14(13)16)7-10-3-1-2-4-12(17)8-10/h5-6,8-9H,1-4,7H2.
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one?
3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one has a molecular weight of 252.72 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 107888137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).