(1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol

C17H17F2NO — CID 59582019

IUPAC(1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol
SMILESCN[C@H]1c2ccccc2[C@H](Cc2ccc(F)c(F)c2)C1O
InChIInChI=1S/C17H17F2NO/c1-20-16-12-5-3-2-4-11(12)13(17(16)21)8-10-6-7-14(18)15(19)9-10/h2-7,9,13,16-17,20-21H,8H2,1H3/t13-,16-,17?/m0/s1
InChIKeyMOHARGPWIFWDPX-CCBDSKLWSA-N
MW289.33 g/mol
LogP2.93
Rot. Bonds3

About (1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol

(1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol (PubChem CID 59582019) has the molecular formula C17H17F2NO and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol
PubChem CID59582019
Molecular FormulaC17H17F2NO
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol
SMILESCN[C@H]1c2ccccc2[C@H](Cc2ccc(F)c(F)c2)C1O
InChIInChI=1S/C17H17F2NO/c1-20-16-12-5-3-2-4-11(12)13(17(16)21)8-10-6-7-14(18)15(19)9-10/h2-7,9,13,16-17,20-21H,8H2,1H3/t13-,16-,17?/m0/s1
InChIKeyMOHARGPWIFWDPX-CCBDSKLWSA-N
XLogP2.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol (CID 59582019) is (1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol is CN[C@H]1c2ccccc2[C@H](Cc2ccc(F)c(F)c2)C1O.
What is the InChIKey of (1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol?
The InChIKey is MOHARGPWIFWDPX-CCBDSKLWSA-N. The full InChI is InChI=1S/C17H17F2NO/c1-20-16-12-5-3-2-4-11(12)13(17(16)21)8-10-6-7-14(18)15(19)9-10/h2-7,9,13,16-17,20-21H,8H2,1H3/t13-,16-,17?/m0/s1.
What are the key properties of (1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol?
(1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol has a molecular weight of 289.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-[(3,4-difluorophenyl)methyl]-3-(methylamino)-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 59582019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).