1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene

C12H13BrF4O — CID 79433971

IUPAC1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene
SMILESFc1cccc(C(CBr)CCOCC(F)(F)F)c1
InChIInChI=1S/C12H13BrF4O/c13-7-10(4-5-18-8-12(15,16)17)9-2-1-3-11(14)6-9/h1-3,6,10H,4-5,7-8H2
InChIKeyKKNPTLSASQYIQO-UHFFFAOYSA-N
MW329.13 g/mol
LogP4.27
Rot. Bonds6

About 1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene

1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene (PubChem CID 79433971) has the molecular formula C12H13BrF4O and a molecular weight of 329.13 g/mol. Its IUPAC name is 1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene
PubChem CID79433971
Molecular FormulaC12H13BrF4O
Molecular Weight329.13 g/mol
Exact Mass328.01
IUPAC Name1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene
SMILESFc1cccc(C(CBr)CCOCC(F)(F)F)c1
InChIInChI=1S/C12H13BrF4O/c13-7-10(4-5-18-8-12(15,16)17)9-2-1-3-11(14)6-9/h1-3,6,10H,4-5,7-8H2
InChIKeyKKNPTLSASQYIQO-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 54.27
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

2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-ol
CID 79443233
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 79441142
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79440635
1-(1,5-dibromopentan-3-yl)-3-fluorobenzene
CID 139789232
2-(3-fluorophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butan-1-ol
CID 104568651
1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene
CID 106734667
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
2-(3-fluorophenyl)-4-propoxy-N-propylbutan-1-amine
CID 106457125
2-[4-bromo-3-(3-fluorophenyl)butyl]thiophene
CID 79432221
2-(3-fluorophenyl)-4-(2-methylpropoxy)butan-1-amine
CID 106457132
2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490337
N-tert-butyl-2-(3-fluorophenyl)-4-(2-methylpropoxy)butan-1-amine
CID 106457134

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene?
The IUPAC name of 1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene (CID 79433971) is 1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene?
The canonical SMILES for 1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene is Fc1cccc(C(CBr)CCOCC(F)(F)F)c1.
What is the InChIKey of 1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene?
The InChIKey is KKNPTLSASQYIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF4O/c13-7-10(4-5-18-8-12(15,16)17)9-2-1-3-11(14)6-9/h1-3,6,10H,4-5,7-8H2.
What are the key properties of 1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene?
1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene has a molecular weight of 329.13 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene is sourced from PubChem (CID 79433971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).