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

C11H16ClFN2O2 — CID 171225614

IUPAC(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H15FN2O2.ClH/c1-3-7(2)11(13)9-6-8(12)4-5-10(9)14(15)16;/h4-7,11H,3,13H2,1-2H3;1H/t7?,11-;/m0./s1
InChIKeyKBFYCVWHIVTONT-LFMNOWIXSA-N
MW262.71 g/mol
LogP3.20
Rot. Bonds4

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

(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride (PubChem CID 171225614) has the molecular formula C11H16ClFN2O2 and a molecular weight of 262.71 g/mol. Its IUPAC name is (1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
PubChem CID171225614
Molecular FormulaC11H16ClFN2O2
Molecular Weight262.71 g/mol
Exact Mass262.09
IUPAC Name(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H15FN2O2.ClH/c1-3-7(2)11(13)9-6-8(12)4-5-10(9)14(15)16;/h4-7,11H,3,13H2,1-2H3;1H/t7?,11-;/m0./s1
InChIKeyKBFYCVWHIVTONT-LFMNOWIXSA-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

(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171206039
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
CID 171313687
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131466473
(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262733

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride (CID 171225614) is (1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@H](N)c1cc(F)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of (1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride?
The InChIKey is KBFYCVWHIVTONT-LFMNOWIXSA-N. The full InChI is InChI=1S/C11H15FN2O2.ClH/c1-3-7(2)11(13)9-6-8(12)4-5-10(9)14(15)16;/h4-7,11H,3,13H2,1-2H3;1H/t7?,11-;/m0./s1.
What are the key properties of (1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride?
(1S)-1-(5-fluoro-2-nitrophenyl)-2-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 (1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171225614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).