4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine

C19H21BrF3N — CID 164666556

IUPAC4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine
SMILESCN(CCCCBr)C(c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C19H21BrF3N/c1-24(14-6-5-13-20)18(19(21,22)23)17-11-9-16(10-12-17)15-7-3-2-4-8-15/h2-4,7-12,18H,5-6,13-14H2,1H3
InChIKeyJVRZPFGMNACYSJ-UHFFFAOYSA-N
MW400.28 g/mol
LogP6.06
Rot. Bonds7

About 4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine

4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine (PubChem CID 164666556) has the molecular formula C19H21BrF3N and a molecular weight of 400.28 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine
PubChem CID164666556
Molecular FormulaC19H21BrF3N
Molecular Weight400.28 g/mol
Exact Mass399.08
IUPAC Name4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine
SMILESCN(CCCCBr)C(c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C19H21BrF3N/c1-24(14-6-5-13-20)18(19(21,22)23)17-11-9-16(10-12-17)15-7-3-2-4-8-15/h2-4,7-12,18H,5-6,13-14H2,1H3
InChIKeyJVRZPFGMNACYSJ-UHFFFAOYSA-N
XLogP6.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 56.06
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine?
The IUPAC name of 4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine (CID 164666556) is 4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine?
The canonical SMILES for 4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine is CN(CCCCBr)C(c1ccc(-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine?
The InChIKey is JVRZPFGMNACYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N/c1-24(14-6-5-13-20)18(19(21,22)23)17-11-9-16(10-12-17)15-7-3-2-4-8-15/h2-4,7-12,18H,5-6,13-14H2,1H3.
What are the key properties of 4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine?
4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine has a molecular weight of 400.28 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 164666556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).