1-(3-chlorohexyl)naphthalene

C16H19Cl — CID 63461105

IUPAC1-(3-chlorohexyl)naphthalene
SMILESCCCC(Cl)CCc1cccc2ccccc12
InChIInChI=1S/C16H19Cl/c1-2-6-15(17)12-11-14-9-5-8-13-7-3-4-10-16(13)14/h3-5,7-10,15H,2,6,11-12H2,1H3
InChIKeyLCJFYBUSFIFSIW-UHFFFAOYSA-N
MW246.78 g/mol
LogP5.18
Rot. Bonds5

About 1-(3-chlorohexyl)naphthalene

1-(3-chlorohexyl)naphthalene (PubChem CID 63461105) has the molecular formula C16H19Cl and a molecular weight of 246.78 g/mol. Its IUPAC name is 1-(3-chlorohexyl)naphthalene.

Molecular Properties

Compound Name1-(3-chlorohexyl)naphthalene
PubChem CID63461105
Molecular FormulaC16H19Cl
Molecular Weight246.78 g/mol
Exact Mass246.12
IUPAC Name1-(3-chlorohexyl)naphthalene
SMILESCCCC(Cl)CCc1cccc2ccccc12
InChIInChI=1S/C16H19Cl/c1-2-6-15(17)12-11-14-9-5-8-13-7-3-4-10-16(13)14/h3-5,7-10,15H,2,6,11-12H2,1H3
InChIKeyLCJFYBUSFIFSIW-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.78
LogP ≤ 55.18
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-(3-chloropentyl)naphthalene
CID 63460195
1-(3,3-dichloropropyl)naphthalene
CID 54458566
1-(3-chlorohexyl)-2-fluorobenzene
CID 63461289
1-naphthalen-1-ylpentan-3-ol
CID 2793924
methanamine;1-propylnaphthalene
CID 174438724
(2S)-4-naphthalen-1-ylbutan-2-amine
CID 93315345
1-(2-chloropropyl)naphthalene
CID 12809422
1-butylnaphthalene;ethane
CID 142087052
azane;1-butylnaphthalene;methane
CID 174691035
1-tetradecylnaphthalene
CID 14402128
4-methyl-1-naphthalen-1-ylpentan-3-amine
CID 43370560
1-(3-chlorohexyl)-2-cyclobutylbenzene
CID 114606490

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorohexyl)naphthalene?
The IUPAC name of 1-(3-chlorohexyl)naphthalene (CID 63461105) is 1-(3-chlorohexyl)naphthalene.
What is the SMILES notation for 1-(3-chlorohexyl)naphthalene?
The canonical SMILES for 1-(3-chlorohexyl)naphthalene is CCCC(Cl)CCc1cccc2ccccc12.
What is the InChIKey of 1-(3-chlorohexyl)naphthalene?
The InChIKey is LCJFYBUSFIFSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl/c1-2-6-15(17)12-11-14-9-5-8-13-7-3-4-10-16(13)14/h3-5,7-10,15H,2,6,11-12H2,1H3.
What are the key properties of 1-(3-chlorohexyl)naphthalene?
1-(3-chlorohexyl)naphthalene has a molecular weight of 246.78 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorohexyl)naphthalene is sourced from PubChem (CID 63461105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).