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

C14H9BrClF3 — CID 107477536

IUPAC1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCc1cccc(C(Br)c2cc(F)c(F)cc2Cl)c1F
InChIInChI=1S/C14H9BrClF3/c1-7-3-2-4-8(14(7)19)13(15)9-5-11(17)12(18)6-10(9)16/h2-6,13H,1H3
InChIKeyXQQKGYVYQZPJKH-UHFFFAOYSA-N
MW349.58 g/mol
LogP5.55
Rot. Bonds2

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

1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477536) has the molecular formula C14H9BrClF3 and a molecular weight of 349.58 g/mol. Its IUPAC name is 1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477536
Molecular FormulaC14H9BrClF3
Molecular Weight349.58 g/mol
Exact Mass347.95
IUPAC Name1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCc1cccc(C(Br)c2cc(F)c(F)cc2Cl)c1F
InChIInChI=1S/C14H9BrClF3/c1-7-3-2-4-8(14(7)19)13(15)9-5-11(17)12(18)6-10(9)16/h2-6,13H,1H3
InChIKeyXQQKGYVYQZPJKH-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 81482099
1-[bromo-(2-chlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477492
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene
CID 107477574
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477569
1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050590
1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319692
(2-chloro-4,5-difluorophenyl)-(2-methylphenyl)methanamine
CID 107476078
1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477523
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene
CID 107477463
1-[chloro-(2-fluoro-3-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103303846
1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477553

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene (CID 107477536) is 1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene is Cc1cccc(C(Br)c2cc(F)c(F)cc2Cl)c1F.
What is the InChIKey of 1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is XQQKGYVYQZPJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3/c1-7-3-2-4-8(14(7)19)13(15)9-5-11(17)12(18)6-10(9)16/h2-6,13H,1H3.
What are the key properties of 1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 349.58 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).