N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

C17H27F3N4O — CID 118971589

IUPACN,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1C1=CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C17H27F3N4O/c1-21-7-8-24(2)10-15-9-22-23-16(15)14-5-3-13(4-6-14)11-25-12-17(18,19)20/h5,9,13,21H,3-4,6-8,10-12H2,1-2H3,(H,22,23)
InChIKeyVETHVZIEYIVWJP-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.82
Rot. Bonds9

About N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 118971589) has the molecular formula C17H27F3N4O and a molecular weight of 360.42 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID118971589
Molecular FormulaC17H27F3N4O
Molecular Weight360.42 g/mol
Exact Mass360.21
IUPAC NameN,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1C1=CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C17H27F3N4O/c1-21-7-8-24(2)10-15-9-22-23-16(15)14-5-3-13(4-6-14)11-25-12-17(18,19)20/h5,9,13,21H,3-4,6-8,10-12H2,1-2H3,(H,22,23)
InChIKeyVETHVZIEYIVWJP-UHFFFAOYSA-N
XLogP2.82
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 118971589) is N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1C1=CCC(COCC(F)(F)F)CC1.
What is the InChIKey of N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is VETHVZIEYIVWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O/c1-21-7-8-24(2)10-15-9-22-23-16(15)14-5-3-13(4-6-14)11-25-12-17(18,19)20/h5,9,13,21H,3-4,6-8,10-12H2,1-2H3,(H,22,23).
What are the key properties of N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 360.42 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 118971589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).