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

C19H18F2N4O — CID 164616492

IUPACtrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
SMILESCOc1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1
InChIInChI=1S/C19H18F2N4O/c1-26-15-5-3-14(4-6-15)25-11-13(23-24-25)10-22-19-9-16(19)12-2-7-17(20)18(21)8-12/h2-8,11,16,19,22H,9-10H2,1H3/t16-,19+/m0/s1
InChIKeyAHZPABLWMIVXCR-QFBILLFUSA-N
MW356.38 g/mol
LogP3.20
Rot. Bonds6

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

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine (PubChem CID 164616492) 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-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
PubChem CID164616492
Molecular FormulaC19H18F2N4O
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
SMILESCOc1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1
InChIInChI=1S/C19H18F2N4O/c1-26-15-5-3-14(4-6-15)25-11-13(23-24-25)10-22-19-9-16(19)12-2-7-17(20)18(21)8-12/h2-8,11,16,19,22H,9-10H2,1H3/t16-,19+/m0/s1
InChIKeyAHZPABLWMIVXCR-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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Related Compounds

4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline
CID 16736234
4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736235
4-[1-[4-(3-fluoropropoxy)phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736237
4-[1-[4-(2-fluoroethoxy)phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736456
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164609821
trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164612273
trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164622010
4-(4-Methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11638573
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
CID 16187227
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methoxy-2-butanamine
CID 16189801
(1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 40780411
2-(4-methylpiperazin-1-yl)-N-[[3-(o-tolyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine
CID 72547039

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine (CID 164616492) is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine is COc1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1.
What is the InChIKey of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The InChIKey is AHZPABLWMIVXCR-QFBILLFUSA-N. The full InChI is InChI=1S/C19H18F2N4O/c1-26-15-5-3-14(4-6-15)25-11-13(23-24-25)10-22-19-9-16(19)12-2-7-17(20)18(21)8-12/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-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-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-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 164616492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).