3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene

C14H15Cl2F — CID 107888317

IUPAC3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene
SMILESFc1cc(CC2=CC(Cl)CCCC2)ccc1Cl
InChIInChI=1S/C14H15Cl2F/c15-12-4-2-1-3-10(8-12)7-11-5-6-13(16)14(17)9-11/h5-6,8-9,12H,1-4,7H2
InChIKeyRPDLACPYSKZPSU-UHFFFAOYSA-N
MW273.18 g/mol
LogP5.13
Rot. Bonds2

About 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene

3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene (PubChem CID 107888317) has the molecular formula C14H15Cl2F and a molecular weight of 273.18 g/mol. Its IUPAC name is 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene.

Molecular Properties

Compound Name3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene
PubChem CID107888317
Molecular FormulaC14H15Cl2F
Molecular Weight273.18 g/mol
Exact Mass272.05
IUPAC Name3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene
SMILESFc1cc(CC2=CC(Cl)CCCC2)ccc1Cl
InChIInChI=1S/C14H15Cl2F/c15-12-4-2-1-3-10(8-12)7-11-5-6-13(16)14(17)9-11/h5-6,8-9,12H,1-4,7H2
InChIKeyRPDLACPYSKZPSU-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.18
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene
CID 107384023
3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107888137
3-[(4-chloro-3-fluorophenyl)methyl]-N-methylcycloheptan-1-amine
CID 107888168
2-[(4-chloro-3-fluorophenyl)methyl]cyclopentan-1-one
CID 107882808
3-[(4-chloro-3-fluorophenyl)methyl]cycloheptan-1-amine
CID 107888146
1-chloro-4-(3-chloro-3-cyclopentylpropyl)-2-fluorobenzene
CID 107897043
N-[(4-chloro-3-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 63423058
2-(4-chloro-3-fluorophenyl)-1-cyclohexylethanamine
CID 114012687
(3-chlorocyclopenten-1-yl)methylbenzene
CID 65176706
3-(4-chloro-3-fluorophenyl)-1-cyclopentylpropan-1-one
CID 107882824

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene?
The IUPAC name of 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene (CID 107888317) is 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene.
What is the SMILES notation for 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene?
The canonical SMILES for 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene is Fc1cc(CC2=CC(Cl)CCCC2)ccc1Cl.
What is the InChIKey of 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene?
The InChIKey is RPDLACPYSKZPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2F/c15-12-4-2-1-3-10(8-12)7-11-5-6-13(16)14(17)9-11/h5-6,8-9,12H,1-4,7H2.
What are the key properties of 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene?
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene has a molecular weight of 273.18 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene is sourced from PubChem (CID 107888317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).