1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine

C12H14BrF3N2 — CID 54927327

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C12H14BrF3N2/c1-17-9-4-5-18(7-9)11-3-2-8(13)6-10(11)12(14,15)16/h2-3,6,9,17H,4-5,7H2,1H3
InChIKeyRUVVKDYQBSMMEE-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.27
Rot. Bonds2

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine (PubChem CID 54927327) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine
PubChem CID54927327
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C12H14BrF3N2/c1-17-9-4-5-18(7-9)11-3-2-8(13)6-10(11)12(14,15)16/h2-3,6,9,17H,4-5,7H2,1H3
InChIKeyRUVVKDYQBSMMEE-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine (CID 54927327) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine is CNC1CCN(c2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine?
The InChIKey is RUVVKDYQBSMMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2/c1-17-9-4-5-18(7-9)11-3-2-8(13)6-10(11)12(14,15)16/h2-3,6,9,17H,4-5,7H2,1H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine has a molecular weight of 323.16 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 54927327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).