(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride

C11H16ClFN2O3 — CID 171241616

IUPAC(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1cc([N+](=O)[O-])ccc1F.Cl
InChIInChI=1S/C11H15FN2O3.ClH/c1-11(2,6-15)10(13)8-5-7(14(16)17)3-4-9(8)12;/h3-5,10,15H,6,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeySCNFOAKFRRIGPG-HNCPQSOCSA-N
MW278.71 g/mol
LogP2.17
Rot. Bonds4

About (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride

(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171241616) has the molecular formula C11H16ClFN2O3 and a molecular weight of 278.71 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171241616
Molecular FormulaC11H16ClFN2O3
Molecular Weight278.71 g/mol
Exact Mass278.08
IUPAC Name(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1cc([N+](=O)[O-])ccc1F.Cl
InChIInChI=1S/C11H15FN2O3.ClH/c1-11(2,6-15)10(13)8-5-7(14(16)17)3-4-9(8)12;/h3-5,10,15H,6,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeySCNFOAKFRRIGPG-HNCPQSOCSA-N
XLogP2.17
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 52.17
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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Related Compounds

(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248618
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
(1S)-2,2,2-trifluoro-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 66511161
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248708
(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171242854
(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205958
(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
CID 171205964
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241895
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride (CID 171241616) is (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride is CC(C)(CO)[C@H](N)c1cc([N+](=O)[O-])ccc1F.Cl.
What is the InChIKey of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is SCNFOAKFRRIGPG-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H15FN2O3.ClH/c1-11(2,6-15)10(13)8-5-7(14(16)17)3-4-9(8)12;/h3-5,10,15H,6,13H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 278.71 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171241616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).