2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol

C11H12BrF2NO — CID 71059471

IUPAC2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol
SMILESN[C@@]1(C(F)(F)CO)CCc2ccc(Br)cc21
InChIInChI=1S/C11H12BrF2NO/c12-8-2-1-7-3-4-10(15,9(7)5-8)11(13,14)6-16/h1-2,5,16H,3-4,6,15H2/t10-/m0/s1
InChIKeyKYONRVHCWMKWRK-JTQLQIEISA-N
MW292.12 g/mol
LogP2.18
Rot. Bonds2

About 2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol

2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol (PubChem CID 71059471) has the molecular formula C11H12BrF2NO and a molecular weight of 292.12 g/mol. Its IUPAC name is 2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol
PubChem CID71059471
Molecular FormulaC11H12BrF2NO
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol
SMILESN[C@@]1(C(F)(F)CO)CCc2ccc(Br)cc21
InChIInChI=1S/C11H12BrF2NO/c12-8-2-1-7-3-4-10(15,9(7)5-8)11(13,14)6-16/h1-2,5,16H,3-4,6,15H2/t10-/m0/s1
InChIKeyKYONRVHCWMKWRK-JTQLQIEISA-N
XLogP2.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1-amino-6-bromo-2,3-dihydro-1H-inden-1-yl)methanol
CID 83912717
rac-((1R,2R)-1-amino-5-bromo-2,3-dihydro-1H-inden-2-yl)methanol
CID 124572260
5-bromo-1-(trifluoromethyl)-2,3-dihydro-1H-inden-1-amine
CID 165949424
(R)-3-amino-3-(5-bromo-2-fluoro-phenyl)-2,2-difluoro-butan-1-ol
CID 57486359
(2-Amino-4-bromo-7-fluoro-1,3-dihydroinden-2-yl)methanol
CID 58466660
2-Amino-2-(3-bromophenyl)-3,3-difluoropropan-1-ol
CID 66665882
3-Amino-3-(5-bromo-2-fluorophenyl)-2,2-difluorobutan-1-ol
CID 66666062
(S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol
CID 70654678
(2S,3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,4,4-trifluorobutan-1-ol
CID 70815291
(2R,3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,4,4-trifluorobutan-1-ol
CID 70847657
(2R,3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2-fluorobutan-1-ol
CID 71008838
3-Amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol
CID 71009115

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol?
The IUPAC name of 2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol (CID 71059471) is 2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol?
The canonical SMILES for 2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol is N[C@@]1(C(F)(F)CO)CCc2ccc(Br)cc21.
What is the InChIKey of 2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol?
The InChIKey is KYONRVHCWMKWRK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12BrF2NO/c12-8-2-1-7-3-4-10(15,9(7)5-8)11(13,14)6-16/h1-2,5,16H,3-4,6,15H2/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol?
2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol has a molecular weight of 292.12 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-6-bromo-2,3-dihydroinden-1-yl]-2,2-difluoroethanol is sourced from PubChem (CID 71059471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).