4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene

C17H17BrCl2 — CID 63430121

IUPAC4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene
SMILESCCC(C)c1ccc(C(Cl)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C17H17BrCl2/c1-3-11(2)12-4-6-13(7-5-12)17(20)15-9-8-14(18)10-16(15)19/h4-11,17H,3H2,1-2H3
InChIKeyMFVJZJCOYAOBRJ-UHFFFAOYSA-N
MW372.13 g/mol
LogP6.94
Rot. Bonds4

About 4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene

4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene (PubChem CID 63430121) has the molecular formula C17H17BrCl2 and a molecular weight of 372.13 g/mol. Its IUPAC name is 4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene.

Molecular Properties

Compound Name4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene
PubChem CID63430121
Molecular FormulaC17H17BrCl2
Molecular Weight372.13 g/mol
Exact Mass369.99
IUPAC Name4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene
SMILESCCC(C)c1ccc(C(Cl)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C17H17BrCl2/c1-3-11(2)12-4-6-13(7-5-12)17(20)15-9-8-14(18)10-16(15)19/h4-11,17H,3H2,1-2H3
InChIKeyMFVJZJCOYAOBRJ-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 56.94
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

4-bromo-2-chloro-1-[chloro-(4-ethylphenyl)methyl]benzene
CID 55197941
1-[(4-bromophenyl)-chloromethyl]-2,4-dichlorobenzene
CID 63429159
1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene
CID 81112235
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
CID 104662005
4-bromo-1-chloro-2-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 55198727
4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
CID 65311990
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene
CID 63430296
2-(4-bromo-2-chlorophenyl)pentan-3-ol
CID 82781712
(4-bromophenyl)-(4-butan-2-ylphenyl)methanamine
CID 43096152
(1S)-1-(4-bromo-2-chlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171223655
(4-bromo-2-chlorophenyl)-(4-bromophenyl)methanamine
CID 43805136
(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
CID 115369721

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene?
The IUPAC name of 4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene (CID 63430121) is 4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene.
What is the SMILES notation for 4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene?
The canonical SMILES for 4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene is CCC(C)c1ccc(C(Cl)c2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene?
The InChIKey is MFVJZJCOYAOBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2/c1-3-11(2)12-4-6-13(7-5-12)17(20)15-9-8-14(18)10-16(15)19/h4-11,17H,3H2,1-2H3.
What are the key properties of 4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene?
4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene has a molecular weight of 372.13 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene is sourced from PubChem (CID 63430121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).