3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride

C9H11ClF2N2O4 — CID 171248510

IUPAC3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@@H](c1cc(O)ccc1[N+](=O)[O-])C(F)(F)CO
InChIInChI=1S/C9H10F2N2O4.ClH/c10-9(11,4-14)8(12)6-3-5(15)1-2-7(6)13(16)17;/h1-3,8,14-15H,4,12H2;1H/t8-;/m0./s1
InChIKeyOVOVBVYEYLLHKD-QRPNPIFTSA-N
MW284.65 g/mol
LogP1.35
Rot. Bonds4

About 3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride

3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride (PubChem CID 171248510) has the molecular formula C9H11ClF2N2O4 and a molecular weight of 284.65 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
PubChem CID171248510
Molecular FormulaC9H11ClF2N2O4
Molecular Weight284.65 g/mol
Exact Mass284.04
IUPAC Name3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@@H](c1cc(O)ccc1[N+](=O)[O-])C(F)(F)CO
InChIInChI=1S/C9H10F2N2O4.ClH/c10-9(11,4-14)8(12)6-3-5(15)1-2-7(6)13(16)17;/h1-3,8,14-15H,4,12H2;1H/t8-;/m0./s1
InChIKeyOVOVBVYEYLLHKD-QRPNPIFTSA-N
XLogP1.35
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.65
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol
CID 171248356
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol
CID 131296341
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171255326
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
CID 131559931
(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride
CID 171248710
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
(3S)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171248472
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241895
(3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241749
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride (CID 171248510) is 3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride is Cl.N[C@@H](c1cc(O)ccc1[N+](=O)[O-])C(F)(F)CO.
What is the InChIKey of 3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride?
The InChIKey is OVOVBVYEYLLHKD-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H10F2N2O4.ClH/c10-9(11,4-14)8(12)6-3-5(15)1-2-7(6)13(16)17;/h1-3,8,14-15H,4,12H2;1H/t8-;/m0./s1.
What are the key properties of 3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride?
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride has a molecular weight of 284.65 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171248510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).