1-butan-2-yl-2-chlorobenzene

C10H13Cl — CID 13280702

IUPAC1-butan-2-yl-2-chlorobenzene
SMILESCCC(C)c1ccccc1Cl
InChIInChI=1S/C10H13Cl/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8H,3H2,1-2H3
InChIKeyAMUZEXCBZDJEPG-UHFFFAOYSA-N
MW168.67 g/mol
LogP3.85
Rot. Bonds2

About 1-butan-2-yl-2-chlorobenzene

1-butan-2-yl-2-chlorobenzene (PubChem CID 13280702) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is 1-butan-2-yl-2-chlorobenzene.

Molecular Properties

Compound Name1-butan-2-yl-2-chlorobenzene
PubChem CID13280702
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name1-butan-2-yl-2-chlorobenzene
SMILESCCC(C)c1ccccc1Cl
InChIInChI=1S/C10H13Cl/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8H,3H2,1-2H3
InChIKeyAMUZEXCBZDJEPG-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-chlorobenzene?
The IUPAC name of 1-butan-2-yl-2-chlorobenzene (CID 13280702) is 1-butan-2-yl-2-chlorobenzene.
What is the SMILES notation for 1-butan-2-yl-2-chlorobenzene?
The canonical SMILES for 1-butan-2-yl-2-chlorobenzene is CCC(C)c1ccccc1Cl.
What is the InChIKey of 1-butan-2-yl-2-chlorobenzene?
The InChIKey is AMUZEXCBZDJEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-2-chlorobenzene?
1-butan-2-yl-2-chlorobenzene has a molecular weight of 168.67 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-chlorobenzene is sourced from PubChem (CID 13280702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).