1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene

C15H13BrClFO — CID 81324965

IUPAC1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(C(Br)c2cc(C)cc(Cl)c2)c(F)c1
InChIInChI=1S/C15H13BrClFO/c1-9-5-10(7-11(17)6-9)15(16)13-4-3-12(19-2)8-14(13)18/h3-8,15H,1-2H3
InChIKeyCNBNFUPCJAVURV-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.28
Rot. Bonds3

About 1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene

1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene (PubChem CID 81324965) has the molecular formula C15H13BrClFO and a molecular weight of 343.62 g/mol. Its IUPAC name is 1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
PubChem CID81324965
Molecular FormulaC15H13BrClFO
Molecular Weight343.62 g/mol
Exact Mass341.98
IUPAC Name1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(C(Br)c2cc(C)cc(Cl)c2)c(F)c1
InChIInChI=1S/C15H13BrClFO/c1-9-5-10(7-11(17)6-9)15(16)13-4-3-12(19-2)8-14(13)18/h3-8,15H,1-2H3
InChIKeyCNBNFUPCJAVURV-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.28
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

1-[bromo-(3-chloro-5-methylphenyl)methyl]-2,4-dimethoxybenzene
CID 81324228
1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324402
1-[bromo-(3,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438831
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2,4-dichlorobenzene
CID 81324147
1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81324400
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538
1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene
CID 102884625
1-[bromo-(2,4-dimethoxyphenyl)methyl]-3,5-dimethylbenzene
CID 63441977
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324561
1-(3-chloro-5-methylphenyl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 81323002
1-[bromo-(4-methylphenyl)methyl]-4-chloro-2-fluorobenzene
CID 63437001

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene (CID 81324965) is 1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene is COc1ccc(C(Br)c2cc(C)cc(Cl)c2)c(F)c1.
What is the InChIKey of 1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene?
The InChIKey is CNBNFUPCJAVURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO/c1-9-5-10(7-11(17)6-9)15(16)13-4-3-12(19-2)8-14(13)18/h3-8,15H,1-2H3.
What are the key properties of 1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene?
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene has a molecular weight of 343.62 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 81324965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).