1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene

C17H17BrClF — CID 81461369

IUPAC1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene
SMILESCCCCc1ccc(C(Br)c2cccc(F)c2Cl)cc1
InChIInChI=1S/C17H17BrClF/c1-2-3-5-12-8-10-13(11-9-12)16(18)14-6-4-7-15(20)17(14)19/h4,6-11,16H,2-3,5H2,1H3
InChIKeyIBPPHPALVNJQFH-UHFFFAOYSA-N
MW355.68 g/mol
LogP6.31
Rot. Bonds5

About 1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene

1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene (PubChem CID 81461369) has the molecular formula C17H17BrClF and a molecular weight of 355.68 g/mol. Its IUPAC name is 1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene
PubChem CID81461369
Molecular FormulaC17H17BrClF
Molecular Weight355.68 g/mol
Exact Mass354.02
IUPAC Name1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene
SMILESCCCCc1ccc(C(Br)c2cccc(F)c2Cl)cc1
InChIInChI=1S/C17H17BrClF/c1-2-3-5-12-8-10-13(11-9-12)16(18)14-6-4-7-15(20)17(14)19/h4,6-11,16H,2-3,5H2,1H3
InChIKeyIBPPHPALVNJQFH-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 56.31
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-butylphenyl)methyl]-2-iodobenzene
CID 63440010
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
CID 63440181
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63439662
1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 102884536
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461691
1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene
CID 81307567
1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene
CID 63440261
1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene
CID 114029495
1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
CID 63439744
1-(2-chloro-3-fluorophenyl)hexan-1-ol
CID 115784419
2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
CID 63431641

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene (CID 81461369) is 1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene is CCCCc1ccc(C(Br)c2cccc(F)c2Cl)cc1.
What is the InChIKey of 1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene?
The InChIKey is IBPPHPALVNJQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF/c1-2-3-5-12-8-10-13(11-9-12)16(18)14-6-4-7-15(20)17(14)19/h4,6-11,16H,2-3,5H2,1H3.
What are the key properties of 1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene?
1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene has a molecular weight of 355.68 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 81461369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).