4-(2-bromoethynyl)-1-fluoro-2-methylbenzene

C9H6BrF — CID 44632069

IUPAC4-(2-bromoethynyl)-1-fluoro-2-methylbenzene
SMILESCc1cc(C#CBr)ccc1F
InChIInChI=1S/C9H6BrF/c1-7-6-8(4-5-10)2-3-9(7)11/h2-3,6H,1H3
InChIKeySIGQSRPRVNIPPY-UHFFFAOYSA-N
MW213.05 g/mol
LogP2.84
Rot. Bonds

About 4-(2-bromoethynyl)-1-fluoro-2-methylbenzene

4-(2-bromoethynyl)-1-fluoro-2-methylbenzene (PubChem CID 44632069) has the molecular formula C9H6BrF and a molecular weight of 213.05 g/mol. Its IUPAC name is 4-(2-bromoethynyl)-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-(2-bromoethynyl)-1-fluoro-2-methylbenzene
PubChem CID44632069
Molecular FormulaC9H6BrF
Molecular Weight213.05 g/mol
Exact Mass211.96
IUPAC Name4-(2-bromoethynyl)-1-fluoro-2-methylbenzene
SMILESCc1cc(C#CBr)ccc1F
InChIInChI=1S/C9H6BrF/c1-7-6-8(4-5-10)2-3-9(7)11/h2-3,6H,1H3
InChIKeySIGQSRPRVNIPPY-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.05
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol
CID 130055776
4-fluoro-3-methylbenzonitrile
CID 2779180
2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene
CID 141140890
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
1,4-bis(2-bromoethynyl)benzene
CID 11055182
1-(4-fluoro-3-methylphenyl)hept-1-yn-3-ol
CID 146003506
6-[2-(4-fluoro-3-methylphenyl)ethynyl]-[1,3]thiazolo[4,5-b]pyridine
CID 67959339
3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate
CID 146003499
ethane;1-fluoro-2,4-dimethylbenzene
CID 123541236
1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 21360221
3-(4-fluoro-3-methylphenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 68941446
N-(2,2-diphenylethyl)-3-(4-fluoro-3-methylphenyl)prop-2-ynamide
CID 68947035

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethynyl)-1-fluoro-2-methylbenzene?
The IUPAC name of 4-(2-bromoethynyl)-1-fluoro-2-methylbenzene (CID 44632069) is 4-(2-bromoethynyl)-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-(2-bromoethynyl)-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-(2-bromoethynyl)-1-fluoro-2-methylbenzene is Cc1cc(C#CBr)ccc1F.
What is the InChIKey of 4-(2-bromoethynyl)-1-fluoro-2-methylbenzene?
The InChIKey is SIGQSRPRVNIPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF/c1-7-6-8(4-5-10)2-3-9(7)11/h2-3,6H,1H3.
What are the key properties of 4-(2-bromoethynyl)-1-fluoro-2-methylbenzene?
4-(2-bromoethynyl)-1-fluoro-2-methylbenzene has a molecular weight of 213.05 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethynyl)-1-fluoro-2-methylbenzene is sourced from PubChem (CID 44632069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).