6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one

C16H19F3N2O — CID 175947783

IUPAC6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESC[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CNC2=O
InChIInChI=1S/C16H19F3N2O/c1-9(21-15(2)4-3-5-15)10-6-11-12(8-20-14(11)22)13(7-10)16(17,18)19/h6-7,9,21H,3-5,8H2,1-2H3,(H,20,22)/t9-/m0/s1
InChIKeyVOIYFVADAHLEJJ-VIFPVBQESA-N
MW312.34 g/mol
LogP3.54
Rot. Bonds3

About 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one

6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one (PubChem CID 175947783) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
PubChem CID175947783
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESC[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CNC2=O
InChIInChI=1S/C16H19F3N2O/c1-9(21-15(2)4-3-5-15)10-6-11-12(8-20-14(11)22)13(7-10)16(17,18)19/h6-7,9,21H,3-5,8H2,1-2H3,(H,20,22)/t9-/m0/s1
InChIKeyVOIYFVADAHLEJJ-VIFPVBQESA-N
XLogP3.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one (CID 175947783) is 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one is C[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CNC2=O.
What is the InChIKey of 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is VOIYFVADAHLEJJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-9(21-15(2)4-3-5-15)10-6-11-12(8-20-14(11)22)13(7-10)16(17,18)19/h6-7,9,21H,3-5,8H2,1-2H3,(H,20,22)/t9-/m0/s1.
What are the key properties of 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 312.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 175947783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).