2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene

C14H19Br2F — CID 105376136

IUPAC2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC(CBr)(CBr)C(C)C
InChIInChI=1S/C14H19Br2F/c1-10(2)14(8-15,9-16)7-12-6-13(17)5-4-11(12)3/h4-6,10H,7-9H2,1-3H3
InChIKeyDNYUBIKFBWLMKO-UHFFFAOYSA-N
MW366.11 g/mol
LogP5.11
Rot. Bonds5

About 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene

2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene (PubChem CID 105376136) has the molecular formula C14H19Br2F and a molecular weight of 366.11 g/mol. Its IUPAC name is 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene
PubChem CID105376136
Molecular FormulaC14H19Br2F
Molecular Weight366.11 g/mol
Exact Mass363.98
IUPAC Name2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC(CBr)(CBr)C(C)C
InChIInChI=1S/C14H19Br2F/c1-10(2)14(8-15,9-16)7-12-6-13(17)5-4-11(12)3/h4-6,10H,7-9H2,1-3H3
InChIKeyDNYUBIKFBWLMKO-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.11
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-fluoro-2-methylphenyl)methyl]-2,3-dimethylbutan-1-ol
CID 105375980
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpropane-1,3-diol
CID 105376091
1-(5-fluoro-2-methylphenyl)-N,2-dimethylpropan-2-amine
CID 83698852
ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate
CID 106488682
3-(5-fluoro-2-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 105372912
N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 107487525
1-amino-3-(5-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 105372977
3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal
CID 105372913
4-(5-fluoro-2-methylphenyl)-N,3,3-trimethylbutan-1-amine
CID 105376290
2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene
CID 105374724
2-bromo-3-(5-fluoro-2-methylphenyl)propanamide
CID 104512974

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene (CID 105376136) is 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene is Cc1ccc(F)cc1CC(CBr)(CBr)C(C)C.
What is the InChIKey of 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene?
The InChIKey is DNYUBIKFBWLMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2F/c1-10(2)14(8-15,9-16)7-12-6-13(17)5-4-11(12)3/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene?
2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene has a molecular weight of 366.11 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105376136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).