(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine

C8H6F4N2O2 — CID 66511172

IUPAC(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
SMILESN[C@@H](c1ccc(F)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C8H6F4N2O2/c9-5-2-1-4(3-6(5)14(15)16)7(13)8(10,11)12/h1-3,7H,13H2/t7-/m0/s1
InChIKeyXKTGIPFLHUWXRH-ZETCQYMHSA-N
MW238.14 g/mol
LogP2.30
Rot. Bonds2

About (1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine

(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine (PubChem CID 66511172) has the molecular formula C8H6F4N2O2 and a molecular weight of 238.14 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
PubChem CID66511172
Molecular FormulaC8H6F4N2O2
Molecular Weight238.14 g/mol
Exact Mass238.04
IUPAC Name(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
SMILESN[C@@H](c1ccc(F)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C8H6F4N2O2/c9-5-2-1-4(3-6(5)14(15)16)7(13)8(10,11)12/h1-3,7H,13H2/t7-/m0/s1
InChIKeyXKTGIPFLHUWXRH-ZETCQYMHSA-N
XLogP2.30
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.30
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)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride
CID 171248710
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248708
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
(R)-(4-fluoro-3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248706
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine (CID 66511172) is (1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine is N[C@@H](c1ccc(F)c([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine?
The InChIKey is XKTGIPFLHUWXRH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6F4N2O2/c9-5-2-1-4(3-6(5)14(15)16)7(13)8(10,11)12/h1-3,7H,13H2/t7-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine?
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine has a molecular weight of 238.14 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine is sourced from PubChem (CID 66511172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).