2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile

C10H8F3N3O2 — CID 115500978

IUPAC2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
SMILESCN(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H8F3N3O2/c1-15(6-10(11,12)13)9-3-2-8(16(17)18)4-7(9)5-14/h2-4H,6H2,1H3
InChIKeyJDLRWOIQCKHHRU-UHFFFAOYSA-N
MW259.19 g/mol
LogP2.46
Rot. Bonds3

About 2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile

2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile (PubChem CID 115500978) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
PubChem CID115500978
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
SMILESCN(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H8F3N3O2/c1-15(6-10(11,12)13)9-3-2-8(16(17)18)4-7(9)5-14/h2-4H,6H2,1H3
InChIKeyJDLRWOIQCKHHRU-UHFFFAOYSA-N
XLogP2.46
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79261997
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 133385731
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
CID 9113148
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
CID 9185653
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
CID 9182523
2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
CID 66183972

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile (CID 115500978) is 2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile is CN(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile?
The InChIKey is JDLRWOIQCKHHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c1-15(6-10(11,12)13)9-3-2-8(16(17)18)4-7(9)5-14/h2-4H,6H2,1H3.
What are the key properties of 2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile?
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile has a molecular weight of 259.19 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 115500978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).