(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine

C9H9F3N2O2 — CID 66510237

IUPAC(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
SMILESCc1ccc([C@H](N)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9F3N2O2/c1-5-2-3-6(7(4-5)14(15)16)8(13)9(10,11)12/h2-4,8H,13H2,1H3/t8-/m0/s1
InChIKeyKRWDZPOACGNZSS-QMMMGPOBSA-N
MW234.18 g/mol
LogP2.47
Rot. Bonds2

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

(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine (PubChem CID 66510237) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
PubChem CID66510237
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
SMILESCc1ccc([C@H](N)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9F3N2O2/c1-5-2-3-6(7(4-5)14(15)16)8(13)9(10,11)12/h2-4,8H,13H2,1H3/t8-/m0/s1
InChIKeyKRWDZPOACGNZSS-QMMMGPOBSA-N
XLogP2.47
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.47
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

1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
CID 66511493
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
4-methyl-2-nitrophenolate
CID 6989903
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
sodium 4-methyl-2-nitrophenolate
CID 12989561
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1,4-dimethyl-2-nitrobenzene
CID 20849377

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine (CID 66510237) is (1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine is Cc1ccc([C@H](N)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine?
The InChIKey is KRWDZPOACGNZSS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5-2-3-6(7(4-5)14(15)16)8(13)9(10,11)12/h2-4,8H,13H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine?
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine has a molecular weight of 234.18 g/mol, XLogP of 2.47, 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-methyl-2-nitrophenyl)ethanamine is sourced from PubChem (CID 66510237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).