1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene

C14H16BrF3 — CID 83150074

IUPAC1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene
SMILESCC(CBr)(Cc1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C14H16BrF3/c1-13(9-15,11-6-7-11)8-10-2-4-12(5-3-10)14(16,17)18/h2-5,11H,6-9H2,1H3
InChIKeyRUCPGTMETNATJY-UHFFFAOYSA-N
MW321.18 g/mol
LogP5.06
Rot. Bonds4

About 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene

1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene (PubChem CID 83150074) has the molecular formula C14H16BrF3 and a molecular weight of 321.18 g/mol. Its IUPAC name is 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene
PubChem CID83150074
Molecular FormulaC14H16BrF3
Molecular Weight321.18 g/mol
Exact Mass320.04
IUPAC Name1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene
SMILESCC(CBr)(Cc1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C14H16BrF3/c1-13(9-15,11-6-7-11)8-10-2-4-12(5-3-10)14(16,17)18/h2-5,11H,6-9H2,1H3
InChIKeyRUCPGTMETNATJY-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.18
LogP ≤ 55.06
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-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 65146410
2-cyclopropyl-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 83154745
3-(4-tert-butylphenyl)-2-cyclopropyl-2-methylpropan-1-ol
CID 83151038
1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
1-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 139245832
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene
CID 79447195
2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62740976
3-(4-bromophenyl)-2-cyclopropyl-N,2-dimethylpropan-1-amine
CID 83149125
1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chlorobenzene
CID 83151174
1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
CID 67129674
1-cyclopropyl-1-(4-ethylphenyl)ethanol
CID 23255821

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene (CID 83150074) is 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene is CC(CBr)(Cc1ccc(C(F)(F)F)cc1)C1CC1.
What is the InChIKey of 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene?
The InChIKey is RUCPGTMETNATJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3/c1-13(9-15,11-6-7-11)8-10-2-4-12(5-3-10)14(16,17)18/h2-5,11H,6-9H2,1H3.
What are the key properties of 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene?
1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene has a molecular weight of 321.18 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 83150074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).