N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine

C13H16BrF3N2 — CID 81468484

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine
SMILESCC1CC(Nc2cc(Br)cc(C(F)(F)F)c2)CN1C
InChIInChI=1S/C13H16BrF3N2/c1-8-3-12(7-19(8)2)18-11-5-9(13(15,16)17)4-10(14)6-11/h4-6,8,12,18H,3,7H2,1-2H3
InChIKeyUHOKKSQBZKRTOI-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.97
Rot. Bonds2

About N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine

N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine (PubChem CID 81468484) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine
PubChem CID81468484
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine
SMILESCC1CC(Nc2cc(Br)cc(C(F)(F)F)c2)CN1C
InChIInChI=1S/C13H16BrF3N2/c1-8-3-12(7-19(8)2)18-11-5-9(13(15,16)17)4-10(14)6-11/h4-6,8,12,18H,3,7H2,1-2H3
InChIKeyUHOKKSQBZKRTOI-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine (CID 81468484) is N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine is CC1CC(Nc2cc(Br)cc(C(F)(F)F)c2)CN1C.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine?
The InChIKey is UHOKKSQBZKRTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c1-8-3-12(7-19(8)2)18-11-5-9(13(15,16)17)4-10(14)6-11/h4-6,8,12,18H,3,7H2,1-2H3.
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine?
N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine has a molecular weight of 337.18 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 81468484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).