(1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine

C13H11F3N2 — CID 66511669

IUPAC(1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine
SMILESN[C@@H](c1cccc(-c2ccncc2)c1)C(F)(F)F
InChIInChI=1S/C13H11F3N2/c14-13(15,16)12(17)11-3-1-2-10(8-11)9-4-6-18-7-5-9/h1-8,12H,17H2/t12-/m0/s1
InChIKeyCAHDZQLPFBYCMD-LBPRGKRZSA-N
MW252.24 g/mol
LogP3.31
Rot. Bonds2

About (1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine

(1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine (PubChem CID 66511669) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine
PubChem CID66511669
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name(1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine
SMILESN[C@@H](c1cccc(-c2ccncc2)c1)C(F)(F)F
InChIInChI=1S/C13H11F3N2/c14-13(15,16)12(17)11-3-1-2-10(8-11)9-4-6-18-7-5-9/h1-8,12H,17H2/t12-/m0/s1
InChIKeyCAHDZQLPFBYCMD-LBPRGKRZSA-N
XLogP3.31
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Anabasine
CID 205586
Nornicotine
CID 91462
Pheniramine
CID 4761
3-(Pyrrolidin-2-yl)pyridine
CID 412
(+-)-Anabasine
CID 2181
Myosmine
CID 442649
Anabaseine
CID 18985
4-Phenylpyridine
CID 13651
3-Pentylpyridine
CID 238307
2-(3-Phenylpropyl)Pyridine
CID 459494
4,4'-Bipyridine
CID 11107
3-Phenylpyridine
CID 13886

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine (CID 66511669) is (1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine is N[C@@H](c1cccc(-c2ccncc2)c1)C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine?
The InChIKey is CAHDZQLPFBYCMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H11F3N2/c14-13(15,16)12(17)11-3-1-2-10(8-11)9-4-6-18-7-5-9/h1-8,12H,17H2/t12-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine?
(1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine has a molecular weight of 252.24 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine is sourced from PubChem (CID 66511669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).