2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol

C13H16BrF2NO2 — CID 71059634

IUPAC2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol
SMILESCC1(C)C[C@@](N)(C(F)(F)CO)c2cc(Br)ccc2O1
InChIInChI=1S/C13H16BrF2NO2/c1-11(2)6-12(17,13(15,16)7-18)9-5-8(14)3-4-10(9)19-11/h3-5,18H,6-7,17H2,1-2H3/t12-/m0/s1
InChIKeyKWOOHRDCZZTZQS-LBPRGKRZSA-N
MW336.18 g/mol
LogP2.79
Rot. Bonds2

About 2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol

2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol (PubChem CID 71059634) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol
PubChem CID71059634
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Name2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol
SMILESCC1(C)C[C@@](N)(C(F)(F)CO)c2cc(Br)ccc2O1
InChIInChI=1S/C13H16BrF2NO2/c1-11(2)6-12(17,13(15,16)7-18)9-5-8(14)3-4-10(9)19-11/h3-5,18H,6-7,17H2,1-2H3/t12-/m0/s1
InChIKeyKWOOHRDCZZTZQS-LBPRGKRZSA-N
XLogP2.79
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol?
The IUPAC name of 2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol (CID 71059634) is 2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol?
The canonical SMILES for 2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol is CC1(C)C[C@@](N)(C(F)(F)CO)c2cc(Br)ccc2O1.
What is the InChIKey of 2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol?
The InChIKey is KWOOHRDCZZTZQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-11(2)6-12(17,13(15,16)7-18)9-5-8(14)3-4-10(9)19-11/h3-5,18H,6-7,17H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol?
2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol has a molecular weight of 336.18 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-6-bromo-2,2-dimethyl-3H-chromen-4-yl]-2,2-difluoroethanol is sourced from PubChem (CID 71059634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).