trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine

C19H17F3N4 — CID 164617286

IUPACtrans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine
SMILESFC(F)(F)c1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)cc1
InChIInChI=1S/C19H17F3N4/c20-19(21,22)14-6-8-16(9-7-14)26-12-15(24-25-26)11-23-18-10-17(18)13-4-2-1-3-5-13/h1-9,12,17-18,23H,10-11H2/t17-,18+/m0/s1
InChIKeyCNICHMGPMXJHIO-ZWKOTPCHSA-N
MW358.37 g/mol
LogP3.93
Rot. Bonds5

About trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine

trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine (PubChem CID 164617286) has the molecular formula C19H17F3N4 and a molecular weight of 358.37 g/mol. Its IUPAC name is trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine
PubChem CID164617286
Molecular FormulaC19H17F3N4
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Nametrans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine
SMILESFC(F)(F)c1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)cc1
InChIInChI=1S/C19H17F3N4/c20-19(21,22)14-6-8-16(9-7-14)26-12-15(24-25-26)11-23-18-10-17(18)13-4-2-1-3-5-13/h1-9,12,17-18,23H,10-11H2/t17-,18+/m0/s1
InChIKeyCNICHMGPMXJHIO-ZWKOTPCHSA-N
XLogP3.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine (CID 164617286) is trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine is FC(F)(F)c1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)cc1.
What is the InChIKey of trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine?
The InChIKey is CNICHMGPMXJHIO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H17F3N4/c20-19(21,22)14-6-8-16(9-7-14)26-12-15(24-25-26)11-23-18-10-17(18)13-4-2-1-3-5-13/h1-9,12,17-18,23H,10-11H2/t17-,18+/m0/s1.
What are the key properties of trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine?
trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine has a molecular weight of 358.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-phenyl-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 164617286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).