1-chloro-3-(2-hexan-3-ylphenyl)benzene

C18H21Cl — CID 134401046

IUPAC1-chloro-3-(2-hexan-3-ylphenyl)benzene
SMILESCCCC(CC)c1ccccc1-c1cccc(Cl)c1
InChIInChI=1S/C18H21Cl/c1-3-8-14(4-2)17-11-5-6-12-18(17)15-9-7-10-16(19)13-15/h5-7,9-14H,3-4,8H2,1-2H3
InChIKeyBCBXTMOACFZIDR-UHFFFAOYSA-N
MW272.82 g/mol
LogP6.30
Rot. Bonds5

About 1-chloro-3-(2-hexan-3-ylphenyl)benzene

1-chloro-3-(2-hexan-3-ylphenyl)benzene (PubChem CID 134401046) has the molecular formula C18H21Cl and a molecular weight of 272.82 g/mol. Its IUPAC name is 1-chloro-3-(2-hexan-3-ylphenyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2-hexan-3-ylphenyl)benzene
PubChem CID134401046
Molecular FormulaC18H21Cl
Molecular Weight272.82 g/mol
Exact Mass272.13
IUPAC Name1-chloro-3-(2-hexan-3-ylphenyl)benzene
SMILESCCCC(CC)c1ccccc1-c1cccc(Cl)c1
InChIInChI=1S/C18H21Cl/c1-3-8-14(4-2)17-11-5-6-12-18(17)15-9-7-10-16(19)13-15/h5-7,9-14H,3-4,8H2,1-2H3
InChIKeyBCBXTMOACFZIDR-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.82
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-hexan-3-ylphenyl)benzene?
The IUPAC name of 1-chloro-3-(2-hexan-3-ylphenyl)benzene (CID 134401046) is 1-chloro-3-(2-hexan-3-ylphenyl)benzene.
What is the SMILES notation for 1-chloro-3-(2-hexan-3-ylphenyl)benzene?
The canonical SMILES for 1-chloro-3-(2-hexan-3-ylphenyl)benzene is CCCC(CC)c1ccccc1-c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(2-hexan-3-ylphenyl)benzene?
The InChIKey is BCBXTMOACFZIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl/c1-3-8-14(4-2)17-11-5-6-12-18(17)15-9-7-10-16(19)13-15/h5-7,9-14H,3-4,8H2,1-2H3.
What are the key properties of 1-chloro-3-(2-hexan-3-ylphenyl)benzene?
1-chloro-3-(2-hexan-3-ylphenyl)benzene has a molecular weight of 272.82 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-hexan-3-ylphenyl)benzene is sourced from PubChem (CID 134401046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).