N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine

C16H13F3N2O3 — CID 57304954

IUPACN-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCc1ccccc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O3/c1-11(12-6-4-7-14(9-12)16(17,18)19)20-24-10-13-5-2-3-8-15(13)21(22)23/h2-9,20H,1,10H2
InChIKeyQAVPLCDXUPUCNY-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.31
Rot. Bonds6

About N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine

N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine (PubChem CID 57304954) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine
PubChem CID57304954
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC NameN-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCc1ccccc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O3/c1-11(12-6-4-7-14(9-12)16(17,18)19)20-24-10-13-5-2-3-8-15(13)21(22)23/h2-9,20H,1,10H2
InChIKeyQAVPLCDXUPUCNY-UHFFFAOYSA-N
XLogP4.31
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.31
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

N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 56978932
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine
CID 57100784
N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 57081430
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
3-[1-[(4-nitrophenyl)methoxyamino]ethenyl]phenol
CID 123945140
(2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690137
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate
CID 4223407
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
(2-nitrophenyl)methyl carbamate
CID 21490181
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
CID 2091999

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine (CID 57304954) is N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine is C=C(NOCc1ccccc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is QAVPLCDXUPUCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-11(12-6-4-7-14(9-12)16(17,18)19)20-24-10-13-5-2-3-8-15(13)21(22)23/h2-9,20H,1,10H2.
What are the key properties of N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine?
N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 338.29 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 57304954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).