N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine

C12H14F3N3S — CID 122165826

IUPACN-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine
SMILESCc1c(CNCc2ccc(F)s2)cnn1CC(F)F
InChIInChI=1S/C12H14F3N3S/c1-8-9(5-17-18(8)7-11(13)14)4-16-6-10-2-3-12(15)19-10/h2-3,5,11,16H,4,6-7H2,1H3
InChIKeyTWXOOYXZZBPAHW-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.95
Rot. Bonds6

About N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine

N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine (PubChem CID 122165826) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine
PubChem CID122165826
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC NameN-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine
SMILESCc1c(CNCc2ccc(F)s2)cnn1CC(F)F
InChIInChI=1S/C12H14F3N3S/c1-8-9(5-17-18(8)7-11(13)14)4-16-6-10-2-3-12(15)19-10/h2-3,5,11,16H,4,6-7H2,1H3
InChIKeyTWXOOYXZZBPAHW-UHFFFAOYSA-N
XLogP2.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine?
The IUPAC name of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine (CID 122165826) is N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine is Cc1c(CNCc2ccc(F)s2)cnn1CC(F)F.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine?
The InChIKey is TWXOOYXZZBPAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-8-9(5-17-18(8)7-11(13)14)4-16-6-10-2-3-12(15)19-10/h2-3,5,11,16H,4,6-7H2,1H3.
What are the key properties of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine?
N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine has a molecular weight of 289.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine is sourced from PubChem (CID 122165826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).