1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene

C13H16BrCl — CID 83151006

IUPAC1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene
SMILESCC(C(Br)Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C13H16BrCl/c1-9(11-4-5-11)13(14)8-10-2-6-12(15)7-3-10/h2-3,6-7,9,11,13H,4-5,8H2,1H3
InChIKeyKRKMRNNHHRWOTI-UHFFFAOYSA-N
MW287.63 g/mol
LogP4.69
Rot. Bonds4

About 1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene

1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene (PubChem CID 83151006) has the molecular formula C13H16BrCl and a molecular weight of 287.63 g/mol. Its IUPAC name is 1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene
PubChem CID83151006
Molecular FormulaC13H16BrCl
Molecular Weight287.63 g/mol
Exact Mass286.01
IUPAC Name1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene
SMILESCC(C(Br)Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C13H16BrCl/c1-9(11-4-5-11)13(14)8-10-2-6-12(15)7-3-10/h2-3,6-7,9,11,13H,4-5,8H2,1H3
InChIKeyKRKMRNNHHRWOTI-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.63
LogP ≤ 54.69
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-bromo-4-(2-bromo-3-cyclopropylbutyl)benzene
CID 83150733
1-(2-bromo-3-methylpentyl)-4-chlorobenzene
CID 63543295
N-[1-(4-chlorophenyl)propan-2-yl]-4-propan-2-ylcyclohexan-1-amine
CID 63428446
N-[1-(4-chlorophenyl)propan-2-yl]cycloheptanamine
CID 43677619
1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene
CID 104522169
3-(4-chlorophenyl)-2-cyclopropylpropan-1-ol
CID 104819568
3-(4-chlorophenyl)-2-cyclopropylpropan-1-amine
CID 82077917
1-(3-bromo-3-cyclopropylpropyl)-4-chlorobenzene
CID 63471892
N-[(4-chlorophenyl)methyl]-1-cyclopropylethanamine
CID 43183248
1-[2-bromo-2-(2-methylcyclopropyl)ethyl]-4-chlorobenzene
CID 63542272
1-(4-chlorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105085436
(2S)-3-chloro-4-(4-chlorophenyl)butan-2-ol
CID 131029128

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene?
The IUPAC name of 1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene (CID 83151006) is 1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene is CC(C(Br)Cc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene?
The InChIKey is KRKMRNNHHRWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl/c1-9(11-4-5-11)13(14)8-10-2-6-12(15)7-3-10/h2-3,6-7,9,11,13H,4-5,8H2,1H3.
What are the key properties of 1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene?
1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene has a molecular weight of 287.63 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene is sourced from PubChem (CID 83151006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).