(E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine

C17H15F3N2O2 — CID 46185041

IUPAC(E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine
SMILESC[C@H](N/C(=C/c1ccc([N+](=O)[O-])cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H15F3N2O2/c1-12(14-5-3-2-4-6-14)21-16(17(18,19)20)11-13-7-9-15(10-8-13)22(23)24/h2-12,21H,1H3/b16-11+/t12-/m0/s1
InChIKeyRYYDTUSQVHAVRL-JASJWYONSA-N
MW336.31 g/mol
LogP4.85
Rot. Bonds5

About (E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine

(E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine (PubChem CID 46185041) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine.

Molecular Properties

Compound Name(E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine
PubChem CID46185041
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name(E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine
SMILESC[C@H](N/C(=C/c1ccc([N+](=O)[O-])cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H15F3N2O2/c1-12(14-5-3-2-4-6-14)21-16(17(18,19)20)11-13-7-9-15(10-8-13)22(23)24/h2-12,21H,1H3/b16-11+/t12-/m0/s1
InChIKeyRYYDTUSQVHAVRL-JASJWYONSA-N
XLogP4.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.85
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

2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide
CID 44889670
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
CID 11299727
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1-phenylethyl]acetamide
CID 7890378
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
(Z)-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3,3-trifluoro-N-(1-phenylethyl)prop-1-en-2-amine
CID 10850598
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6109309
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770587

Frequently Asked Questions

What is the IUPAC name of (E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine?
The IUPAC name of (E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine (CID 46185041) is (E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine.
What is the SMILES notation for (E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine?
The canonical SMILES for (E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine is C[C@H](N/C(=C/c1ccc([N+](=O)[O-])cc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine?
The InChIKey is RYYDTUSQVHAVRL-JASJWYONSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-12(14-5-3-2-4-6-14)21-16(17(18,19)20)11-13-7-9-15(10-8-13)22(23)24/h2-12,21H,1H3/b16-11+/t12-/m0/s1.
What are the key properties of (E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine?
(E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine has a molecular weight of 336.31 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine is sourced from PubChem (CID 46185041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).