N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline

C17H18F3N3O2 — CID 4546008

IUPACN-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)13-1-2-14(15(8-13)23(24)25)21-22-16-11-4-9-3-10(6-11)7-12(16)5-9/h1-2,8-12,21H,3-7H2/b22-16-
InChIKeyBNZOEKFGYIPUBW-JWGURIENSA-N
MW353.34 g/mol
LogP4.84
Rot. Bonds3

About N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline

N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 4546008) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID4546008
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC NameN-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)13-1-2-14(15(8-13)23(24)25)21-22-16-11-4-9-3-10(6-11)7-12(16)5-9/h1-2,8-12,21H,3-7H2/b22-16-
InChIKeyBNZOEKFGYIPUBW-JWGURIENSA-N
XLogP4.84
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 4540398
N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine
CID 7342345
2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline
CID 3689889
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4997102
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
(3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol
CID 7722150
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994
4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
CID 135612558
4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline (CID 4546008) is N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is BNZOEKFGYIPUBW-JWGURIENSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)13-1-2-14(15(8-13)23(24)25)21-22-16-11-4-9-3-10(6-11)7-12(16)5-9/h1-2,8-12,21H,3-7H2/b22-16-.
What are the key properties of N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline?
N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 353.34 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 4546008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).