(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine

C18H23F2N3O — CID 164638329

IUPAC(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1c2c(nn1C)CCCC2)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H23F2N3O/c1-12(13-6-5-7-14(10-13)24-18(19)20)21-11-17-15-8-3-4-9-16(15)22-23(17)2/h5-7,10,12,18,21H,3-4,8-9,11H2,1-2H3/t12-/m0/s1
InChIKeyCXWCGQUHQMMGAR-LBPRGKRZSA-N
MW335.40 g/mol
LogP3.75
Rot. Bonds6

About (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine

(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine (PubChem CID 164638329) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
PubChem CID164638329
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1c2c(nn1C)CCCC2)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H23F2N3O/c1-12(13-6-5-7-14(10-13)24-18(19)20)21-11-17-15-8-3-4-9-16(15)22-23(17)2/h5-7,10,12,18,21H,3-4,8-9,11H2,1-2H3/t12-/m0/s1
InChIKeyCXWCGQUHQMMGAR-LBPRGKRZSA-N
XLogP3.75
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine (CID 164638329) is (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine is C[C@H](NCc1c2c(nn1C)CCCC2)c1cccc(OC(F)F)c1.
What is the InChIKey of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
The InChIKey is CXWCGQUHQMMGAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-12(13-6-5-7-14(10-13)24-18(19)20)21-11-17-15-8-3-4-9-16(15)22-23(17)2/h5-7,10,12,18,21H,3-4,8-9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine has a molecular weight of 335.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 164638329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).