1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene

C13H14BrF3 — CID 55224852

IUPAC1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CC(Br)CC2CC2)cc1
InChIInChI=1S/C13H14BrF3/c14-12(7-9-1-2-9)8-10-3-5-11(6-4-10)13(15,16)17/h3-6,9,12H,1-2,7-8H2
InChIKeyVZXGQBNXKAKUMZ-UHFFFAOYSA-N
MW307.15 g/mol
LogP4.81
Rot. Bonds4

About 1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene

1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene (PubChem CID 55224852) has the molecular formula C13H14BrF3 and a molecular weight of 307.15 g/mol. Its IUPAC name is 1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene
PubChem CID55224852
Molecular FormulaC13H14BrF3
Molecular Weight307.15 g/mol
Exact Mass306.02
IUPAC Name1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CC(Br)CC2CC2)cc1
InChIInChI=1S/C13H14BrF3/c14-12(7-9-1-2-9)8-10-3-5-11(6-4-10)13(15,16)17/h3-6,9,12H,1-2,7-8H2
InChIKeyVZXGQBNXKAKUMZ-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 54.81
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

1-cyclobutyl-N-methyl-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 115863531
1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 63520008
1-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 115846809
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 62607269
1-(3-ethylcyclopentyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 65410943
1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene
CID 63018737
1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene
CID 83149862
1-[2-cyclohexyl-2-(4-propylcyclohexyl)ethyl]-4-(trifluoromethyl)benzene
CID 150463835
4-cyclopentyl-N-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine
CID 63528992
4-[1-fluoro-2-[4-(trifluoromethyl)phenyl]ethyl]piperidine
CID 112563753
4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 83261999

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene (CID 55224852) is 1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(CC(Br)CC2CC2)cc1.
What is the InChIKey of 1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene?
The InChIKey is VZXGQBNXKAKUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3/c14-12(7-9-1-2-9)8-10-3-5-11(6-4-10)13(15,16)17/h3-6,9,12H,1-2,7-8H2.
What are the key properties of 1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene?
1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene has a molecular weight of 307.15 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 55224852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).