(1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine

C16H20F2N4 — CID 164630676

IUPAC(1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESC[C@H](NCc1ncnn1CC(F)F)c1cccc(C2CC2)c1
InChIInChI=1S/C16H20F2N4/c1-11(13-3-2-4-14(7-13)12-5-6-12)19-8-16-20-10-21-22(16)9-15(17)18/h2-4,7,10-12,15,19H,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyFUJQPJZKQPQWAD-NSHDSACASA-N
MW306.36 g/mol
LogP3.27
Rot. Bonds7

About (1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine

(1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine (PubChem CID 164630676) has the molecular formula C16H20F2N4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
PubChem CID164630676
Molecular FormulaC16H20F2N4
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name(1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESC[C@H](NCc1ncnn1CC(F)F)c1cccc(C2CC2)c1
InChIInChI=1S/C16H20F2N4/c1-11(13-3-2-4-14(7-13)12-5-6-12)19-8-16-20-10-21-22(16)9-15(17)18/h2-4,7,10-12,15,19H,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyFUJQPJZKQPQWAD-NSHDSACASA-N
XLogP3.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine (CID 164630676) is (1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine is C[C@H](NCc1ncnn1CC(F)F)c1cccc(C2CC2)c1.
What is the InChIKey of (1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The InChIKey is FUJQPJZKQPQWAD-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F2N4/c1-11(13-3-2-4-14(7-13)12-5-6-12)19-8-16-20-10-21-22(16)9-15(17)18/h2-4,7,10-12,15,19H,5-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
(1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine has a molecular weight of 306.36 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 164630676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).