trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine

C19H15F5N4 — CID 164613857

IUPACtrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cccc(C(F)(F)F)c3)nn2)cc1F
InChIInChI=1S/C19H15F5N4/c20-16-5-4-11(6-17(16)21)15-8-18(15)25-9-13-10-28(27-26-13)14-3-1-2-12(7-14)19(22,23)24/h1-7,10,15,18,25H,8-9H2/t15-,18+/m0/s1
InChIKeyKAQNNXSCCLONFV-MAUKXSAKSA-N
MW394.35 g/mol
LogP4.21
Rot. Bonds5

About trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine (PubChem CID 164613857) has the molecular formula C19H15F5N4 and a molecular weight of 394.35 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine
PubChem CID164613857
Molecular FormulaC19H15F5N4
Molecular Weight394.35 g/mol
Exact Mass394.12
IUPAC Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cccc(C(F)(F)F)c3)nn2)cc1F
InChIInChI=1S/C19H15F5N4/c20-16-5-4-11(6-17(16)21)15-8-18(15)25-9-13-10-28(27-26-13)14-3-1-2-12(7-14)19(22,23)24/h1-7,10,15,18,25H,8-9H2/t15-,18+/m0/s1
InChIKeyKAQNNXSCCLONFV-MAUKXSAKSA-N
XLogP4.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.21
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-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine (CID 164613857) is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine is Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cccc(C(F)(F)F)c3)nn2)cc1F.
What is the InChIKey of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine?
The InChIKey is KAQNNXSCCLONFV-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H15F5N4/c20-16-5-4-11(6-17(16)21)15-8-18(15)25-9-13-10-28(27-26-13)14-3-1-2-12(7-14)19(22,23)24/h1-7,10,15,18,25H,8-9H2/t15-,18+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine?
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine has a molecular weight of 394.35 g/mol, XLogP of 4.21, 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-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 164613857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).