N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine

C21H21F2N3O — CID 166384498

IUPACN-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine
SMILESCc1cccc(Oc2ccccc2CNCc2ccnn2C2CC2(F)F)c1
InChIInChI=1S/C21H21F2N3O/c1-15-5-4-7-18(11-15)27-19-8-3-2-6-16(19)13-24-14-17-9-10-25-26(17)20-12-21(20,22)23/h2-11,20,24H,12-14H2,1H3
InChIKeyLEMPFWVIRZMYPU-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.85
Rot. Bonds7

About N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine

N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine (PubChem CID 166384498) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine
PubChem CID166384498
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine
SMILESCc1cccc(Oc2ccccc2CNCc2ccnn2C2CC2(F)F)c1
InChIInChI=1S/C21H21F2N3O/c1-15-5-4-7-18(11-15)27-19-8-3-2-6-16(19)13-24-14-17-9-10-25-26(17)20-12-21(20,22)23/h2-11,20,24H,12-14H2,1H3
InChIKeyLEMPFWVIRZMYPU-UHFFFAOYSA-N
XLogP4.85
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine?
The IUPAC name of N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine (CID 166384498) is N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine.
What is the SMILES notation for N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine?
The canonical SMILES for N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine is Cc1cccc(Oc2ccccc2CNCc2ccnn2C2CC2(F)F)c1.
What is the InChIKey of N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine?
The InChIKey is LEMPFWVIRZMYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-15-5-4-7-18(11-15)27-19-8-3-2-6-16(19)13-24-14-17-9-10-25-26(17)20-12-21(20,22)23/h2-11,20,24H,12-14H2,1H3.
What are the key properties of N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine?
N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine has a molecular weight of 369.42 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-1-[2-(3-methylphenoxy)phenyl]methanamine is sourced from PubChem (CID 166384498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).