3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol

C15H21F3N2O — CID 110449948

IUPAC3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CN1Cc2c(cccc2C(F)(F)F)C1CN
InChIInChI=1S/C15H21F3N2O/c1-14(2,9-21)8-20-7-11-10(13(20)6-19)4-3-5-12(11)15(16,17)18/h3-5,13,21H,6-9,19H2,1-2H3
InChIKeyAJVHHDHHPAMVLV-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.54
Rot. Bonds4

About 3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol

3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol (PubChem CID 110449948) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol
PubChem CID110449948
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CN1Cc2c(cccc2C(F)(F)F)C1CN
InChIInChI=1S/C15H21F3N2O/c1-14(2,9-21)8-20-7-11-10(13(20)6-19)4-3-5-12(11)15(16,17)18/h3-5,13,21H,6-9,19H2,1-2H3
InChIKeyAJVHHDHHPAMVLV-UHFFFAOYSA-N
XLogP2.54
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol (CID 110449948) is 3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol is CC(C)(CO)CN1Cc2c(cccc2C(F)(F)F)C1CN.
What is the InChIKey of 3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is AJVHHDHHPAMVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-14(2,9-21)8-20-7-11-10(13(20)6-19)4-3-5-12(11)15(16,17)18/h3-5,13,21H,6-9,19H2,1-2H3.
What are the key properties of 3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol?
3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 302.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 110449948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).