N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine

C18H23F2N3O — CID 126812140

IUPACN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
SMILESCOc1ccc2c(c1)CCCC2CNCc1cnn(CC(F)F)c1
InChIInChI=1S/C18H23F2N3O/c1-24-16-5-6-17-14(7-16)3-2-4-15(17)10-21-8-13-9-22-23(11-13)12-18(19)20/h5-7,9,11,15,18,21H,2-4,8,10,12H2,1H3
InChIKeyBJAGQBUNLIEDGC-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.37
Rot. Bonds7

About N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine

N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine (PubChem CID 126812140) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
PubChem CID126812140
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
SMILESCOc1ccc2c(c1)CCCC2CNCc1cnn(CC(F)F)c1
InChIInChI=1S/C18H23F2N3O/c1-24-16-5-6-17-14(7-16)3-2-4-15(17)10-21-8-13-9-22-23(11-13)12-18(19)20/h5-7,9,11,15,18,21H,2-4,8,10,12H2,1H3
InChIKeyBJAGQBUNLIEDGC-UHFFFAOYSA-N
XLogP3.37
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.37
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)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine?
The IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine (CID 126812140) is N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine is COc1ccc2c(c1)CCCC2CNCc1cnn(CC(F)F)c1.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine?
The InChIKey is BJAGQBUNLIEDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-24-16-5-6-17-14(7-16)3-2-4-15(17)10-21-8-13-9-22-23(11-13)12-18(19)20/h5-7,9,11,15,18,21H,2-4,8,10,12H2,1H3.
What are the key properties of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine?
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine has a molecular weight of 335.40 g/mol, XLogP of 3.37, 7 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)pyrazol-4-yl]methyl]-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine is sourced from PubChem (CID 126812140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).