(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine

C9H9F3N2O2 — CID 66510281

IUPAC(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
SMILESCc1ccc([C@@H](N)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N2O2/c1-5-2-3-6(4-7(5)14(15)16)8(13)9(10,11)12/h2-4,8H,13H2,1H3/t8-/m1/s1
InChIKeyQUNWQZNGNWKETA-MRVPVSSYSA-N
MW234.18 g/mol
LogP2.47
Rot. Bonds2

About (1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine

(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine (PubChem CID 66510281) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is (1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
PubChem CID66510281
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
SMILESCc1ccc([C@@H](N)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N2O2/c1-5-2-3-6(4-7(5)14(15)16)8(13)9(10,11)12/h2-4,8H,13H2,1H3/t8-/m1/s1
InChIKeyQUNWQZNGNWKETA-MRVPVSSYSA-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

(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
CID 66511172
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
CID 171248680
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
CID 158735382
CID 158735382
[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
CID 4830676
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
CID 171226525
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
CID 66510237
5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol
CID 66510873
(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
CID 155124414
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine?
The IUPAC name of (1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine (CID 66510281) is (1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine.
What is the SMILES notation for (1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine?
The canonical SMILES for (1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine is Cc1ccc([C@@H](N)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine?
The InChIKey is QUNWQZNGNWKETA-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5-2-3-6(4-7(5)14(15)16)8(13)9(10,11)12/h2-4,8H,13H2,1H3/t8-/m1/s1.
What are the key properties of (1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine?
(1R)-2,2,2-trifluoro-1-(4-methyl-3-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 (1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine is sourced from PubChem (CID 66510281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).