N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

C14H16F3N4O2+ — CID 135850472

IUPACN-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESO=[N+]([O-])c1cccc(C(F)(F)F)c1/C=N/NC1=[NH+]CCCCC1
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)11-5-4-6-12(21(22)23)10(11)9-19-20-13-7-2-1-3-8-18-13/h4-6,9H,1-3,7-8H2,(H,18,20)/p+1/b19-9+
InChIKeyTUDVATVQUXCNPO-DJKKODMXSA-O
MW329.30 g/mol
LogP1.59
Rot. Bonds3

About N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (PubChem CID 135850472) has the molecular formula C14H16F3N4O2+ and a molecular weight of 329.30 g/mol. Its IUPAC name is N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.

Molecular Properties

Compound NameN-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
PubChem CID135850472
Molecular FormulaC14H16F3N4O2+
Molecular Weight329.30 g/mol
Exact Mass329.12
IUPAC NameN-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESO=[N+]([O-])c1cccc(C(F)(F)F)c1/C=N/NC1=[NH+]CCCCC1
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)11-5-4-6-12(21(22)23)10(11)9-19-20-13-7-2-1-3-8-18-13/h4-6,9H,1-3,7-8H2,(H,18,20)/p+1/b19-9+
InChIKeyTUDVATVQUXCNPO-DJKKODMXSA-O
XLogP1.59
TPSA81.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
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-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 134108768
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
N-bromo-2-nitro-6-(trifluoromethyl)aniline
CID 150445517
N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
CID 135796941
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
2-[2-[2-nitro-6-(trifluoromethyl)phenyl]ethenyl]piperidine
CID 141463107
3-nitro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 6294934
N,N-dimethyl-2-nitro-6-(trifluoromethyl)aniline
CID 164822565
2-nitro-4-[(E)-[[2-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135622227
2-(difluoromethyl)-1-nitro-3-(trifluoromethyl)benzene
CID 46311753
(2,6-dinitrophenyl)methylidenehydrazine
CID 168530907
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline
CID 6892921

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The IUPAC name of N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (CID 135850472) is N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.
What is the SMILES notation for N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The canonical SMILES for N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is O=[N+]([O-])c1cccc(C(F)(F)F)c1/C=N/NC1=[NH+]CCCCC1.
What is the InChIKey of N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The InChIKey is TUDVATVQUXCNPO-DJKKODMXSA-O. The full InChI is InChI=1S/C14H15F3N4O2/c15-14(16,17)11-5-4-6-12(21(22)23)10(11)9-19-20-13-7-2-1-3-8-18-13/h4-6,9H,1-3,7-8H2,(H,18,20)/p+1/b19-9+.
What are the key properties of N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine has a molecular weight of 329.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is sourced from PubChem (CID 135850472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).