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

C19H18F2N4O — CID 164616950

IUPACtrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
SMILESCOc1cccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)c1
InChIInChI=1S/C19H18F2N4O/c1-26-15-4-2-3-14(8-15)25-11-13(23-24-25)10-22-19-9-16(19)12-5-6-17(20)18(21)7-12/h2-8,11,16,19,22H,9-10H2,1H3/t16-,19+/m0/s1
InChIKeyVMXBNZRPEUFXEH-QFBILLFUSA-N
MW356.38 g/mol
LogP3.20
Rot. Bonds6

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

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine (PubChem CID 164616950) has the molecular formula C19H18F2N4O and a molecular weight of 356.38 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
PubChem CID164616950
Molecular FormulaC19H18F2N4O
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
SMILESCOc1cccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)c1
InChIInChI=1S/C19H18F2N4O/c1-26-15-4-2-3-14(8-15)25-11-13(23-24-25)10-22-19-9-16(19)12-5-6-17(20)18(21)7-12/h2-8,11,16,19,22H,9-10H2,1H3/t16-,19+/m0/s1
InChIKeyVMXBNZRPEUFXEH-QFBILLFUSA-N
XLogP3.20
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine (CID 164616950) is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine is COc1cccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)c1.
What is the InChIKey of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The InChIKey is VMXBNZRPEUFXEH-QFBILLFUSA-N. The full InChI is InChI=1S/C19H18F2N4O/c1-26-15-4-2-3-14(8-15)25-11-13(23-24-25)10-22-19-9-16(19)12-5-6-17(20)18(21)7-12/h2-8,11,16,19,22H,9-10H2,1H3/t16-,19+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine has a molecular weight of 356.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 164616950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).