1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene

C14H8Br6F2 — CID 91412854

IUPAC1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene
SMILESCc1c(Br)cc(F)c(Br)c1Br.FCc1c(Br)cc(Br)cc1Br
InChIInChI=1S/2C7H4Br3F/c8-4-1-6(9)5(3-11)7(10)2-4;1-3-4(8)2-5(11)7(10)6(3)9/h1-2H,3H2;2H,1H3
InChIKeyIHXCMCQRGNQQAH-UHFFFAOYSA-N
MW693.64 g/mol
LogP8.87
Rot. Bonds1

About 1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene

1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene (PubChem CID 91412854) has the molecular formula C14H8Br6F2 and a molecular weight of 693.64 g/mol. Its IUPAC name is 1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene.

Molecular Properties

Compound Name1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene
PubChem CID91412854
Molecular FormulaC14H8Br6F2
Molecular Weight693.64 g/mol
Exact Mass687.57
IUPAC Name1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene
SMILESCc1c(Br)cc(F)c(Br)c1Br.FCc1c(Br)cc(Br)cc1Br
InChIInChI=1S/2C7H4Br3F/c8-4-1-6(9)5(3-11)7(10)2-4;1-3-4(8)2-5(11)7(10)6(3)9/h1-2H,3H2;2H,1H3
InChIKeyIHXCMCQRGNQQAH-UHFFFAOYSA-N
XLogP8.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.64
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,4-dibromo-3,5-difluoro-2-(fluoromethyl)benzene
CID 118836051
1,3-dibromo-4,5-difluoro-2-(fluoromethyl)benzene
CID 131214209
1,2,3,5-tetrabromo-4-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene
CID 91295525
1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene
CID 90857577
4-bromo-2,6-difluoro-3-methylaniline
CID 57493956
5-bromo-1,3-difluoro-2-methylbenzene;propane
CID 142352464
2,5-dibromo-1-fluoro-3-methylbenzene
CID 56604211
2,4-dibromo-6-fluoro-3-methylbenzonitrile
CID 177254799
2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene
CID 91474323
ethyl 2-(2,4-dibromo-6-fluorophenyl)acetate
CID 121228096
1,3-dibromo-2-(fluoromethyl)benzene;bis(1,3-dibromo-2-fluoro-5-methylbenzene);1,3-dibromo-5-fluoro-2-methylbenzene;hexakis(1,4-dibromo-2-(fluoromethyl)benzene);1,4-dibromo-2-fluoro-5-methylbenzene;tris(2,3-dibromo-1-fluoro-4-methylbenzene);tetrakis(2,4-dibromo-1-(fluoromethyl)benzene);methane;1,2,3-tribromo-5-fluorobenzene;bis(1,2,4-tribromo-3-fluorobenzene);1,2,5-tribromo-3-fluorobenzene
CID 160512672
3-(3,6-dibromo-2,4-difluorophenyl)-N,N-dimethylpropan-1-amine
CID 170866135

Frequently Asked Questions

What is the IUPAC name of 1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene?
The IUPAC name of 1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene (CID 91412854) is 1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene.
What is the SMILES notation for 1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene?
The canonical SMILES for 1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene is Cc1c(Br)cc(F)c(Br)c1Br.FCc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene?
The InChIKey is IHXCMCQRGNQQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4Br3F/c8-4-1-6(9)5(3-11)7(10)2-4;1-3-4(8)2-5(11)7(10)6(3)9/h1-2H,3H2;2H,1H3.
What are the key properties of 1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene?
1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene has a molecular weight of 693.64 g/mol, XLogP of 8.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene is sourced from PubChem (CID 91412854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).