1-chloro-3-(2-chloroheptyl)benzene

C13H18Cl2 — CID 63544270

IUPAC1-chloro-3-(2-chloroheptyl)benzene
SMILESCCCCCC(Cl)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18Cl2/c1-2-3-4-7-12(14)9-11-6-5-8-13(15)10-11/h5-6,8,10,12H,2-4,7,9H2,1H3
InChIKeyGOIMMUGTXGEVOR-UHFFFAOYSA-N
MW245.19 g/mol
LogP5.07
Rot. Bonds6

About 1-chloro-3-(2-chloroheptyl)benzene

1-chloro-3-(2-chloroheptyl)benzene (PubChem CID 63544270) has the molecular formula C13H18Cl2 and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-chloro-3-(2-chloroheptyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2-chloroheptyl)benzene
PubChem CID63544270
Molecular FormulaC13H18Cl2
Molecular Weight245.19 g/mol
Exact Mass244.08
IUPAC Name1-chloro-3-(2-chloroheptyl)benzene
SMILESCCCCCC(Cl)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18Cl2/c1-2-3-4-7-12(14)9-11-6-5-8-13(15)10-11/h5-6,8,10,12H,2-4,7,9H2,1H3
InChIKeyGOIMMUGTXGEVOR-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.19
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[2-(chloromethyl)octyl]benzene
CID 66047919
1-(3-chlorophenyl)-N-methyldodecan-2-amine
CID 63412373
1-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522
1-(3-chlorophenyl)-N-ethyldecan-2-amine
CID 63412164
1,2-dichloro-4-(2-chlorononyl)benzene
CID 55223341
1-(2-chlorohexyl)-3-fluorobenzene
CID 63542141
1-chloro-3-octylbenzene
CID 11458768
1-chloro-3-(3-chloro-2-ethylbutyl)benzene
CID 63460008
1-(3-chlorophenyl)-3-ethylheptan-2-ol
CID 63517929
N-[2-[(3-chlorophenyl)methyl]octyl]cyclopropanamine
CID 63521924
1-(2-chlorodecyl)-4-fluorobenzene
CID 65428544
2-[(3-chlorophenyl)methyl]-4-ethyloctan-1-ol
CID 66059498

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-chloroheptyl)benzene?
The IUPAC name of 1-chloro-3-(2-chloroheptyl)benzene (CID 63544270) is 1-chloro-3-(2-chloroheptyl)benzene.
What is the SMILES notation for 1-chloro-3-(2-chloroheptyl)benzene?
The canonical SMILES for 1-chloro-3-(2-chloroheptyl)benzene is CCCCCC(Cl)Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(2-chloroheptyl)benzene?
The InChIKey is GOIMMUGTXGEVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2/c1-2-3-4-7-12(14)9-11-6-5-8-13(15)10-11/h5-6,8,10,12H,2-4,7,9H2,1H3.
What are the key properties of 1-chloro-3-(2-chloroheptyl)benzene?
1-chloro-3-(2-chloroheptyl)benzene has a molecular weight of 245.19 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-chloroheptyl)benzene is sourced from PubChem (CID 63544270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).