(3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

C14H17BrF4N2 — CID 164559569

IUPAC(3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(Cc2cc(C(F)(F)F)cc(Br)c2F)C1
InChIInChI=1S/C14H17BrF4N2/c1-20(2)11-3-4-21(8-11)7-9-5-10(14(17,18)19)6-12(15)13(9)16/h5-6,11H,3-4,7-8H2,1-2H3/t11-/m0/s1
InChIKeyQTJGFTGMZDTDJC-NSHDSACASA-N
MW369.20 g/mol
LogP3.74
Rot. Bonds3

About (3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

(3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 164559569) has the molecular formula C14H17BrF4N2 and a molecular weight of 369.20 g/mol. Its IUPAC name is (3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID164559569
Molecular FormulaC14H17BrF4N2
Molecular Weight369.20 g/mol
Exact Mass368.05
IUPAC Name(3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(Cc2cc(C(F)(F)F)cc(Br)c2F)C1
InChIInChI=1S/C14H17BrF4N2/c1-20(2)11-3-4-21(8-11)7-9-5-10(14(17,18)19)6-12(15)13(9)16/h5-6,11H,3-4,7-8H2,1-2H3/t11-/m0/s1
InChIKeyQTJGFTGMZDTDJC-NSHDSACASA-N
XLogP3.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (CID 164559569) is (3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@H]1CCN(Cc2cc(C(F)(F)F)cc(Br)c2F)C1.
What is the InChIKey of (3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is QTJGFTGMZDTDJC-NSHDSACASA-N. The full InChI is InChI=1S/C14H17BrF4N2/c1-20(2)11-3-4-21(8-11)7-9-5-10(14(17,18)19)6-12(15)13(9)16/h5-6,11H,3-4,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
(3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 369.20 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 164559569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).