(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride

C11H16ClFN2O3 — CID 171248708

IUPAC(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(F)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H15FN2O3.ClH/c1-11(2,6-15)10(13)7-3-4-8(12)9(5-7)14(16)17;/h3-5,10,15H,6,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyKUUOBAPUIFZUQD-PPHPATTJSA-N
MW278.71 g/mol
LogP2.17
Rot. Bonds4

About (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride

(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171248708) has the molecular formula C11H16ClFN2O3 and a molecular weight of 278.71 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171248708
Molecular FormulaC11H16ClFN2O3
Molecular Weight278.71 g/mol
Exact Mass278.08
IUPAC Name(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(F)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H15FN2O3.ClH/c1-11(2,6-15)10(13)7-3-4-8(12)9(5-7)14(16)17;/h3-5,10,15H,6,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyKUUOBAPUIFZUQD-PPHPATTJSA-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

(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride
CID 171248710
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246410
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
CID 66511172
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131494275
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
(3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247249
1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
(3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248300
(3R)-3-amino-3-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241582

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride (CID 171248708) is (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride is CC(C)(CO)[C@@H](N)c1ccc(F)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is KUUOBAPUIFZUQD-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15FN2O3.ClH/c1-11(2,6-15)10(13)7-3-4-8(12)9(5-7)14(16)17;/h3-5,10,15H,6,13H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
(3S)-3-amino-3-(4-fluoro-3-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-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171248708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).