(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine

C16H17F3N2 — CID 42563452

IUPAC(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESC[C@@H](Cc1cccc(C(F)(F)F)c1)NCc1ccncc1
InChIInChI=1S/C16H17F3N2/c1-12(21-11-13-5-7-20-8-6-13)9-14-3-2-4-15(10-14)16(17,18)19/h2-8,10,12,21H,9,11H2,1H3/t12-/m0/s1
InChIKeyXCSLLFAMNYONRR-LBPRGKRZSA-N
MW294.32 g/mol
LogP3.82
Rot. Bonds5

About (2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine

(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 42563452) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is (2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID42563452
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESC[C@@H](Cc1cccc(C(F)(F)F)c1)NCc1ccncc1
InChIInChI=1S/C16H17F3N2/c1-12(21-11-13-5-7-20-8-6-13)9-14-3-2-4-15(10-14)16(17,18)19/h2-8,10,12,21H,9,11H2,1H3/t12-/m0/s1
InChIKeyXCSLLFAMNYONRR-LBPRGKRZSA-N
XLogP3.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
N-ethyl-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 62602438
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60647921
1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 115626116
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
CID 3046408
ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
CID 143236210
acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748
1-N-ethyl-1-N-methyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine
CID 103109740
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of (2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 42563452) is (2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for (2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for (2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine is C[C@@H](Cc1cccc(C(F)(F)F)c1)NCc1ccncc1.
What is the InChIKey of (2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is XCSLLFAMNYONRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N2/c1-12(21-11-13-5-7-20-8-6-13)9-14-3-2-4-15(10-14)16(17,18)19/h2-8,10,12,21H,9,11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 294.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 42563452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).