(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride

C11H16ClFN2O2 — CID 171205958

IUPAC(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@@H](N)c1cc([N+](=O)[O-])ccc1F.Cl
InChIInChI=1S/C11H15FN2O2.ClH/c1-7(2)5-11(13)9-6-8(14(15)16)3-4-10(9)12;/h3-4,6-7,11H,5,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyFMIBYDFTIIFPQM-RFVHGSKJSA-N
MW262.71 g/mol
LogP3.20
Rot. Bonds4

About (1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride

(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171205958) has the molecular formula C11H16ClFN2O2 and a molecular weight of 262.71 g/mol. Its IUPAC name is (1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171205958
Molecular FormulaC11H16ClFN2O2
Molecular Weight262.71 g/mol
Exact Mass262.09
IUPAC Name(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@@H](N)c1cc([N+](=O)[O-])ccc1F.Cl
InChIInChI=1S/C11H15FN2O2.ClH/c1-7(2)5-11(13)9-6-8(14(15)16)3-4-10(9)12;/h3-4,6-7,11H,5,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyFMIBYDFTIIFPQM-RFVHGSKJSA-N
XLogP3.20
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
CID 171205964
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171225556
(1R)-2-cyclopropyl-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 171205959
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
CID 171268398
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
1-(2-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine
CID 83988506
(1S)-2,2,2-trifluoro-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 66511161
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213284
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride (CID 171205958) is (1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride is CC(C)C[C@@H](N)c1cc([N+](=O)[O-])ccc1F.Cl.
What is the InChIKey of (1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is FMIBYDFTIIFPQM-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H15FN2O2.ClH/c1-7(2)5-11(13)9-6-8(14(15)16)3-4-10(9)12;/h3-4,6-7,11H,5,13H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of (1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride?
(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 262.71 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171205958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).