(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride

C8H10ClF3N2O2S — CID 171216694

IUPAC(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C8H9F3N2O2S.ClH/c9-8(10,11)2-1-6(12)5-3-7(13(14)15)16-4-5;/h3-4,6H,1-2,12H2;1H/t6-;/m1./s1
InChIKeyLCGQGDRPXKHETA-FYZOBXCZSA-N
MW290.69 g/mol
LogP3.42
Rot. Bonds4

About (1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride

(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride (PubChem CID 171216694) has the molecular formula C8H10ClF3N2O2S and a molecular weight of 290.69 g/mol. Its IUPAC name is (1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride
PubChem CID171216694
Molecular FormulaC8H10ClF3N2O2S
Molecular Weight290.69 g/mol
Exact Mass290.01
IUPAC Name(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C8H9F3N2O2S.ClH/c9-8(10,11)2-1-6(12)5-3-7(13(14)15)16-4-5;/h3-4,6H,1-2,12H2;1H/t6-;/m1./s1
InChIKeyLCGQGDRPXKHETA-FYZOBXCZSA-N
XLogP3.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.42
H-Bond Donors ≤ 51
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

(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 171236331
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol;hydrochloride
CID 171216718
(3S)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol
CID 171236353
(1R)-1-(5-nitrothiophen-3-yl)hexan-1-amine;hydrochloride
CID 171216686
(1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride
CID 171216705
(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride
CID 171216682
1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
CID 171304179
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propanenitrile
CID 130987742
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 131101321
ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride
CID 171251949
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017

Frequently Asked Questions

What is the IUPAC name of (1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride?
The IUPAC name of (1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride (CID 171216694) is (1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride?
The canonical SMILES for (1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride is Cl.N[C@H](CCC(F)(F)F)c1csc([N+](=O)[O-])c1.
What is the InChIKey of (1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride?
The InChIKey is LCGQGDRPXKHETA-FYZOBXCZSA-N. The full InChI is InChI=1S/C8H9F3N2O2S.ClH/c9-8(10,11)2-1-6(12)5-3-7(13(14)15)16-4-5;/h3-4,6H,1-2,12H2;1H/t6-;/m1./s1.
What are the key properties of (1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride?
(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride has a molecular weight of 290.69 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171216694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).