1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane

C14H17Cl3 — CID 64509532

IUPAC1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane
SMILESClc1cccc(Cl)c1CC1CCCCC(Cl)C1
InChIInChI=1S/C14H17Cl3/c15-11-5-2-1-4-10(8-11)9-12-13(16)6-3-7-14(12)17/h3,6-7,10-11H,1-2,4-5,8-9H2
InChIKeyBUOCGYMLALOYSD-UHFFFAOYSA-N
MW291.65 g/mol
LogP5.72
Rot. Bonds2

About 1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane

1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane (PubChem CID 64509532) has the molecular formula C14H17Cl3 and a molecular weight of 291.65 g/mol. Its IUPAC name is 1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane.

Molecular Properties

Compound Name1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane
PubChem CID64509532
Molecular FormulaC14H17Cl3
Molecular Weight291.65 g/mol
Exact Mass290.04
IUPAC Name1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane
SMILESClc1cccc(Cl)c1CC1CCCCC(Cl)C1
InChIInChI=1S/C14H17Cl3/c15-11-5-2-1-4-10(8-11)9-12-13(16)6-3-7-14(12)17/h3,6-7,10-11H,1-2,4-5,8-9H2
InChIKeyBUOCGYMLALOYSD-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
1-chloro-3-[(2,4-dichlorophenyl)methyl]cycloheptane
CID 64507512
4-[(2,6-dichlorophenyl)methyl]cyclohexan-1-amine
CID 71165661
3-[(2,6-dichlorophenyl)methyl]azetidine
CID 16780191
1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane
CID 64509318
1,3-dichloro-2-[(4-propan-2-ylcyclohexyl)methyl]benzene
CID 21025336
1-chloro-3-(cyclopentylmethyl)cyclohexane
CID 64515899
1-(3-chlorocyclohexyl)-N-[(2-chlorophenyl)methyl]methanamine
CID 106122381
2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene
CID 64509536
1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane
CID 130917909
2-chloro-N-[(2,6-dichlorophenyl)methyl]cyclohexan-1-amine
CID 65024511
N-[(2,6-dichlorophenyl)methyl]-1-[3-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine
CID 46231607

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane?
The IUPAC name of 1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane (CID 64509532) is 1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane.
What is the SMILES notation for 1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane?
The canonical SMILES for 1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane is Clc1cccc(Cl)c1CC1CCCCC(Cl)C1.
What is the InChIKey of 1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane?
The InChIKey is BUOCGYMLALOYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3/c15-11-5-2-1-4-10(8-11)9-12-13(16)6-3-7-14(12)17/h3,6-7,10-11H,1-2,4-5,8-9H2.
What are the key properties of 1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane?
1-chloro-3-[(2,6-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-[(2,6-dichlorophenyl)methyl]cycloheptane is sourced from PubChem (CID 64509532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).