1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene

C16H14BrClF2O — CID 83046737

IUPAC1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene
SMILESCOc1c(C)cc(C(Br)c2cc(F)c(Cl)cc2F)cc1C
InChIInChI=1S/C16H14BrClF2O/c1-8-4-10(5-9(2)16(8)21-3)15(17)11-6-14(20)12(18)7-13(11)19/h4-7,15H,1-3H3
InChIKeyTVRGYNIGICCZPD-UHFFFAOYSA-N
MW375.64 g/mol
LogP5.73
Rot. Bonds3

About 1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene

1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene (PubChem CID 83046737) has the molecular formula C16H14BrClF2O and a molecular weight of 375.64 g/mol. Its IUPAC name is 1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene
PubChem CID83046737
Molecular FormulaC16H14BrClF2O
Molecular Weight375.64 g/mol
Exact Mass373.99
IUPAC Name1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene
SMILESCOc1c(C)cc(C(Br)c2cc(F)c(Cl)cc2F)cc1C
InChIInChI=1S/C16H14BrClF2O/c1-8-4-10(5-9(2)16(8)21-3)15(17)11-6-14(20)12(18)7-13(11)19/h4-7,15H,1-3H3
InChIKeyTVRGYNIGICCZPD-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The IUPAC name of 1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene (CID 83046737) is 1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene is COc1c(C)cc(C(Br)c2cc(F)c(Cl)cc2F)cc1C.
What is the InChIKey of 1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The InChIKey is TVRGYNIGICCZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF2O/c1-8-4-10(5-9(2)16(8)21-3)15(17)11-6-14(20)12(18)7-13(11)19/h4-7,15H,1-3H3.
What are the key properties of 1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene?
1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene has a molecular weight of 375.64 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene is sourced from PubChem (CID 83046737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).