3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile

C17H14F3N3O3 — CID 133274731

IUPAC3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O3/c1-11(13-3-5-14(6-4-13)26-10-17(18,19)20)22-15-7-2-12(9-21)8-16(15)23(24)25/h2-8,11,22H,10H2,1H3
InChIKeyRLEGLDGVRQFTCP-UHFFFAOYSA-N
MW365.31 g/mol
LogP4.58
Rot. Bonds6

About 3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile

3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile (PubChem CID 133274731) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
PubChem CID133274731
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O3/c1-11(13-3-5-14(6-4-13)26-10-17(18,19)20)22-15-7-2-12(9-21)8-16(15)23(24)25/h2-8,11,22H,10H2,1H3
InChIKeyRLEGLDGVRQFTCP-UHFFFAOYSA-N
XLogP4.58
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 18200046
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273699
3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146975
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 43722663
3-chloro-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 107807208
4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile
CID 115681183
4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273717
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile?
The IUPAC name of 3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile (CID 133274731) is 3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile?
The canonical SMILES for 3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile is CC(Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile?
The InChIKey is RLEGLDGVRQFTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-11(13-3-5-14(6-4-13)26-10-17(18,19)20)22-15-7-2-12(9-21)8-16(15)23(24)25/h2-8,11,22H,10H2,1H3.
What are the key properties of 3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile?
3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile has a molecular weight of 365.31 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile is sourced from PubChem (CID 133274731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).