1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane

C14H17Cl3 — CID 64507512

IUPAC1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane
SMILESClc1ccc(CC2CCCCC(Cl)C2)c(Cl)c1
InChIInChI=1S/C14H17Cl3/c15-12-4-2-1-3-10(8-12)7-11-5-6-13(16)9-14(11)17/h5-6,9-10,12H,1-4,7-8H2
InChIKeyYKYABRPCLXRZIQ-UHFFFAOYSA-N
MW291.65 g/mol
LogP5.72
Rot. Bonds2

About 1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane

1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane (PubChem CID 64507512) has the molecular formula C14H17Cl3 and a molecular weight of 291.65 g/mol. Its IUPAC name is 1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane.

Molecular Properties

Compound Name1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane
PubChem CID64507512
Molecular FormulaC14H17Cl3
Molecular Weight291.65 g/mol
Exact Mass290.04
IUPAC Name1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane
SMILESClc1ccc(CC2CCCCC(Cl)C2)c(Cl)c1
InChIInChI=1S/C14H17Cl3/c15-12-4-2-1-3-10(8-12)7-11-5-6-13(16)9-14(11)17/h5-6,9-10,12H,1-4,7-8H2
InChIKeyYKYABRPCLXRZIQ-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.65
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane
CID 103050549
3-[(2,4-dichlorophenyl)methyl]cycloheptan-1-amine
CID 64505554
1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene
CID 64508500
1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane
CID 64509532
2,4-dichloro-1-[(4-propan-2-ylcyclohexyl)methyl]benzene
CID 21025447
1-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 43317354
5-chloro-2-(cyclohexylmethyl)aniline
CID 105481516
3-[(4-chloro-2-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 114860029
N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride
CID 90665221
2,4-dichloro-1-[(2-chloro-5-methylcyclohexyl)methyl]benzene
CID 63461138
[5-chloro-2-(cyclopentylmethyl)phenyl]hydrazine
CID 118042898
1-bromo-2-[(3-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 64515684

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane?
The IUPAC name of 1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane (CID 64507512) is 1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane.
What is the SMILES notation for 1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane?
The canonical SMILES for 1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane is Clc1ccc(CC2CCCCC(Cl)C2)c(Cl)c1.
What is the InChIKey of 1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane?
The InChIKey is YKYABRPCLXRZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3/c15-12-4-2-1-3-10(8-12)7-11-5-6-13(16)9-14(11)17/h5-6,9-10,12H,1-4,7-8H2.
What are the key properties of 1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane?
1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane has a molecular weight of 291.65 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane is sourced from PubChem (CID 64507512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).