3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene

C14H15Cl3 — CID 107384023

IUPAC3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene
SMILESClc1ccc(Cl)c(CC2=CC(Cl)CCCC2)c1
InChIInChI=1S/C14H15Cl3/c15-12-4-2-1-3-10(8-12)7-11-9-13(16)5-6-14(11)17/h5-6,8-9,12H,1-4,7H2
InChIKeyUZNHDHAUBPAFLN-UHFFFAOYSA-N
MW289.63 g/mol
LogP5.64
Rot. Bonds2

About 3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene

3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene (PubChem CID 107384023) has the molecular formula C14H15Cl3 and a molecular weight of 289.63 g/mol. Its IUPAC name is 3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene.

Molecular Properties

Compound Name3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene
PubChem CID107384023
Molecular FormulaC14H15Cl3
Molecular Weight289.63 g/mol
Exact Mass288.02
IUPAC Name3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene
SMILESClc1ccc(Cl)c(CC2=CC(Cl)CCCC2)c1
InChIInChI=1S/C14H15Cl3/c15-12-4-2-1-3-10(8-12)7-11-9-13(16)5-6-14(11)17/h5-6,8-9,12H,1-4,7H2
InChIKeyUZNHDHAUBPAFLN-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.63
LogP ≤ 55.64
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-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene
CID 107888317
2,4-dichloro-1-[(3-chlorocyclopenten-1-yl)methyl]benzene
CID 65175937
3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-ol
CID 114013021
1-cyclobutyl-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 65321437
4-chloro-5-[(3-chlorocyclohepten-1-yl)methyl]-3-ethyl-1-methylpyrazole
CID 107384041
4-[(2,5-dichlorophenyl)methyl]phenol
CID 21272497
1,3-dichloro-2-[(3-chlorocyclopenten-1-yl)methyl]benzene
CID 65174071
1-(2-aminocyclohexyl)-2-(2,5-dichlorophenyl)ethanone
CID 116579933
3-[(2,5-difluorophenyl)methyl]cyclohept-2-en-1-ol
CID 107383366
1-(6-bicyclo[3.1.0]hexanyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 115862958
1-(2-chlorocyclohexyl)-N-[(2,5-dichlorophenyl)methyl]methanamine
CID 65318503
N-cyclopentyloxy-1-(2,5-dichlorophenyl)methanamine
CID 83235836

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene?
The IUPAC name of 3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene (CID 107384023) is 3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene.
What is the SMILES notation for 3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene?
The canonical SMILES for 3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene is Clc1ccc(Cl)c(CC2=CC(Cl)CCCC2)c1.
What is the InChIKey of 3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene?
The InChIKey is UZNHDHAUBPAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3/c15-12-4-2-1-3-10(8-12)7-11-9-13(16)5-6-14(11)17/h5-6,8-9,12H,1-4,7H2.
What are the key properties of 3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene?
3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene has a molecular weight of 289.63 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(2,5-dichlorophenyl)methyl]cycloheptene is sourced from PubChem (CID 107384023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).