(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol

C10H10F3NO3 — CID 171270594

IUPAC(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@@H](c1cccc2c1OCO2)[C@H](O)C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)9(15)7(14)5-2-1-3-6-8(5)17-4-16-6/h1-3,7,9,15H,4,14H2/t7-,9-/m0/s1
InChIKeyVAGMAKXJLCLWQV-CBAPKCEASA-N
MW249.19 g/mol
LogP1.34
Rot. Bonds2

About (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol

(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 171270594) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID171270594
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@@H](c1cccc2c1OCO2)[C@H](O)C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)9(15)7(14)5-2-1-3-6-8(5)17-4-16-6/h1-3,7,9,15H,4,14H2/t7-,9-/m0/s1
InChIKeyVAGMAKXJLCLWQV-CBAPKCEASA-N
XLogP1.34
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171205188
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride
CID 171264931
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
CID 130857097
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(2S,3S)-3-amino-3-(2,3-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171161694
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol (CID 171270594) is (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol is N[C@@H](c1cccc2c1OCO2)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is VAGMAKXJLCLWQV-CBAPKCEASA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)9(15)7(14)5-2-1-3-6-8(5)17-4-16-6/h1-3,7,9,15H,4,14H2/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol?
(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 249.19 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 171270594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).