[3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol

C18H18F3NO — CID 66733861

IUPAC[3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol
SMILESNC1=C2CC=C(Cc3cc(CO)cc(C(F)(F)F)c3)C=C2CC1
InChIInChI=1S/C18H18F3NO/c19-18(20,21)15-8-12(6-13(9-15)10-23)5-11-1-3-16-14(7-11)2-4-17(16)22/h1,6-9,23H,2-5,10,22H2
InChIKeyFCESNPIJECVSPG-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.00
Rot. Bonds3

About [3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol

[3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol (PubChem CID 66733861) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is [3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol
PubChem CID66733861
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name[3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol
SMILESNC1=C2CC=C(Cc3cc(CO)cc(C(F)(F)F)c3)C=C2CC1
InChIInChI=1S/C18H18F3NO/c19-18(20,21)15-8-12(6-13(9-15)10-23)5-11-1-3-16-14(7-11)2-4-17(16)22/h1,6-9,23H,2-5,10,22H2
InChIKeyFCESNPIJECVSPG-UHFFFAOYSA-N
XLogP4.00
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol (CID 66733861) is [3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol is NC1=C2CC=C(Cc3cc(CO)cc(C(F)(F)F)c3)C=C2CC1.
What is the InChIKey of [3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol?
The InChIKey is FCESNPIJECVSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO/c19-18(20,21)15-8-12(6-13(9-15)10-23)5-11-1-3-16-14(7-11)2-4-17(16)22/h1,6-9,23H,2-5,10,22H2.
What are the key properties of [3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol?
[3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol has a molecular weight of 321.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-amino-3,7-dihydro-2H-inden-5-yl)methyl]-5-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 66733861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).