4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene

C18H20BrFO — CID 81289241

IUPAC4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
SMILESCCCCc1ccc(C(Br)c2ccc(F)c(OC)c2)cc1
InChIInChI=1S/C18H20BrFO/c1-3-4-5-13-6-8-14(9-7-13)18(19)15-10-11-16(20)17(12-15)21-2/h6-12,18H,3-5H2,1-2H3
InChIKeyNCPBMCAOOJNUSB-UHFFFAOYSA-N
MW351.26 g/mol
LogP5.66
Rot. Bonds6

About 4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene

4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene (PubChem CID 81289241) has the molecular formula C18H20BrFO and a molecular weight of 351.26 g/mol. Its IUPAC name is 4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
PubChem CID81289241
Molecular FormulaC18H20BrFO
Molecular Weight351.26 g/mol
Exact Mass350.07
IUPAC Name4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
SMILESCCCCc1ccc(C(Br)c2ccc(F)c(OC)c2)cc1
InChIInChI=1S/C18H20BrFO/c1-3-4-5-13-6-8-14(9-7-13)18(19)15-10-11-16(20)17(12-15)21-2/h6-12,18H,3-5H2,1-2H3
InChIKeyNCPBMCAOOJNUSB-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene
CID 81289235
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924
4-[bromo-(4-chlorophenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81285176
1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 102884536
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
CID 63440181
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
CID 63439744
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-propylaniline
CID 83059340
1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene
CID 81307567
1-(4-fluoro-3-methoxyphenyl)decan-1-amine
CID 115831321
1-(4-fluoro-3-methoxyphenyl)nonan-1-ol
CID 115783950
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284823

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene?
The IUPAC name of 4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene (CID 81289241) is 4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene.
What is the SMILES notation for 4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene?
The canonical SMILES for 4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene is CCCCc1ccc(C(Br)c2ccc(F)c(OC)c2)cc1.
What is the InChIKey of 4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene?
The InChIKey is NCPBMCAOOJNUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO/c1-3-4-5-13-6-8-14(9-7-13)18(19)15-10-11-16(20)17(12-15)21-2/h6-12,18H,3-5H2,1-2H3.
What are the key properties of 4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene?
4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene has a molecular weight of 351.26 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene is sourced from PubChem (CID 81289241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).