trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine

C20H20F2N4O2 — CID 164609821

IUPACtrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
SMILESCOc1ccc(OC)c(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)c1
InChIInChI=1S/C20H20F2N4O2/c1-27-14-4-6-20(28-2)19(8-14)26-11-13(24-25-26)10-23-18-9-15(18)12-3-5-16(21)17(22)7-12/h3-8,11,15,18,23H,9-10H2,1-2H3/t15-,18+/m0/s1
InChIKeySIGJOOSRQUTZMP-MAUKXSAKSA-N
MW386.40 g/mol
LogP3.21
Rot. Bonds7

About trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine (PubChem CID 164609821) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
PubChem CID164609821
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
SMILESCOc1ccc(OC)c(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)c1
InChIInChI=1S/C20H20F2N4O2/c1-27-14-4-6-20(28-2)19(8-14)26-11-13(24-25-26)10-23-18-9-15(18)12-3-5-16(21)17(22)7-12/h3-8,11,15,18,23H,9-10H2,1-2H3/t15-,18+/m0/s1
InChIKeySIGJOOSRQUTZMP-MAUKXSAKSA-N
XLogP3.21
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-Isopentyltriazol-1-yl)-3-methoxy-phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455308
trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164612273
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164616492
trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164622010
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164616950
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164623026
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164624703
trans-(1R,2S)-N-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164624772
trans-(1R,2S)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164624797
trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164629161
1-[4-(4-Isopentyltriazol-1-yl)-2-methoxy-phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 129906805
4-(Difluoromethyl)-1-(2,5-dimethoxyphenyl)triazole
CID 16074341

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine (CID 164609821) is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine is COc1ccc(OC)c(-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-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The InChIKey is SIGJOOSRQUTZMP-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-27-14-4-6-20(28-2)19(8-14)26-11-13(24-25-26)10-23-18-9-15(18)12-3-5-16(21)17(22)7-12/h3-8,11,15,18,23H,9-10H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine has a molecular weight of 386.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 164609821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).