(3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol

C10H10F4N2O3 — CID 57475869

IUPAC(3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol
SMILESC[C@@](N)(c1cc([N+](=O)[O-])cc(F)c1F)C(F)(F)CO
InChIInChI=1S/C10H10F4N2O3/c1-9(15,10(13,14)4-17)6-2-5(16(18)19)3-7(11)8(6)12/h2-3,17H,4,15H2,1H3/t9-/m1/s1
InChIKeyXVQWXXFCGIUZGH-SECBINFHSA-N
MW282.19 g/mol
LogP1.67
Rot. Bonds4

About (3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol

(3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol (PubChem CID 57475869) has the molecular formula C10H10F4N2O3 and a molecular weight of 282.19 g/mol. Its IUPAC name is (3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol.

Molecular Properties

Compound Name(3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol
PubChem CID57475869
Molecular FormulaC10H10F4N2O3
Molecular Weight282.19 g/mol
Exact Mass282.06
IUPAC Name(3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol
SMILESC[C@@](N)(c1cc([N+](=O)[O-])cc(F)c1F)C(F)(F)CO
InChIInChI=1S/C10H10F4N2O3/c1-9(15,10(13,14)4-17)6-2-5(16(18)19)3-7(11)8(6)12/h2-3,17H,4,15H2,1H3/t9-/m1/s1
InChIKeyXVQWXXFCGIUZGH-SECBINFHSA-N
XLogP1.67
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol?
The IUPAC name of (3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol (CID 57475869) is (3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol.
What is the SMILES notation for (3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol?
The canonical SMILES for (3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol is C[C@@](N)(c1cc([N+](=O)[O-])cc(F)c1F)C(F)(F)CO.
What is the InChIKey of (3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol?
The InChIKey is XVQWXXFCGIUZGH-SECBINFHSA-N. The full InChI is InChI=1S/C10H10F4N2O3/c1-9(15,10(13,14)4-17)6-2-5(16(18)19)3-7(11)8(6)12/h2-3,17H,4,15H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol?
(3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol has a molecular weight of 282.19 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol is sourced from PubChem (CID 57475869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).