1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene

C14H20BrFO — CID 106459688

IUPAC1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene
SMILESCC(C)COCCC(CBr)c1ccccc1F
InChIInChI=1S/C14H20BrFO/c1-11(2)10-17-8-7-12(9-15)13-5-3-4-6-14(13)16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyBBWFTIIVJMAZQX-UHFFFAOYSA-N
MW303.21 g/mol
LogP4.37
Rot. Bonds7

About 1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene

1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene (PubChem CID 106459688) has the molecular formula C14H20BrFO and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene
PubChem CID106459688
Molecular FormulaC14H20BrFO
Molecular Weight303.21 g/mol
Exact Mass302.07
IUPAC Name1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene
SMILESCC(C)COCCC(CBr)c1ccccc1F
InChIInChI=1S/C14H20BrFO/c1-11(2)10-17-8-7-12(9-15)13-5-3-4-6-14(13)16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyBBWFTIIVJMAZQX-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dibromopropan-2-yl)-2-fluorobenzene
CID 79456002
1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene
CID 104568771
2-(2-fluorophenyl)-4-(2-methoxyethoxy)butan-1-ol
CID 79448650
3-(2-fluorophenyl)-4-methoxybutan-1-amine
CID 115021065
1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene
CID 79454859
1-[1-bromo-3-(2-fluorophenyl)propan-2-yl]-2-fluorobenzene
CID 79454615
4-butoxy-2-(2-fluorophenyl)-N-methylbutan-1-amine
CID 79439304
4-butoxy-N-ethyl-2-(2-fluorophenyl)butan-1-amine
CID 79439765
2-(2-fluorophenyl)-4-(2-methoxyethoxy)-N-(2-methoxyethyl)butan-1-amine
CID 79436793
2-(3-fluorophenyl)-4-(2-methylpropoxy)butan-1-amine
CID 106457132
1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81379953
3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole
CID 82871989

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene?
The IUPAC name of 1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene (CID 106459688) is 1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene?
The canonical SMILES for 1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene is CC(C)COCCC(CBr)c1ccccc1F.
What is the InChIKey of 1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene?
The InChIKey is BBWFTIIVJMAZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFO/c1-11(2)10-17-8-7-12(9-15)13-5-3-4-6-14(13)16/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene?
1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene has a molecular weight of 303.21 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-4-(2-methylpropoxy)butan-2-yl]-2-fluorobenzene is sourced from PubChem (CID 106459688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).