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

C18H18F3NO — CID 66733722

IUPAC[3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol
SMILESN[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C18H18F3NO/c19-18(20,21)16-6-12(4-13(7-16)10-23)3-11-1-2-14-8-17(22)9-15(14)5-11/h1-2,4-7,17,23H,3,8-10,22H2/t17-/m0/s1
InChIKeyJHWNQNCAVUWTNT-KRWDZBQOSA-N
MW321.34 g/mol
LogP3.21
Rot. Bonds3

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

[3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol (PubChem CID 66733722) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is [3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol
PubChem CID66733722
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name[3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol
SMILESN[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C18H18F3NO/c19-18(20,21)16-6-12(4-13(7-16)10-23)3-11-1-2-14-8-17(22)9-15(14)5-11/h1-2,4-7,17,23H,3,8-10,22H2/t17-/m0/s1
InChIKeyJHWNQNCAVUWTNT-KRWDZBQOSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol (CID 66733722) is [3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol is N[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1.
What is the InChIKey of [3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol?
The InChIKey is JHWNQNCAVUWTNT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18F3NO/c19-18(20,21)16-6-12(4-13(7-16)10-23)3-11-1-2-14-8-17(22)9-15(14)5-11/h1-2,4-7,17,23H,3,8-10,22H2/t17-/m0/s1.
What are the key properties of [3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol?
[3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol has a molecular weight of 321.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 66733722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).