[4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate

C8H8ClF3N4O3 — CID 69060148

IUPAC[4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate
SMILESNC(N)=[NH+]c1ccc(Cl)c(C(F)(F)F)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C8H7ClF3N3.NO3/c9-6-2-1-4(15-7(13)14)3-5(6)8(10,11)12;2-1(3)4/h1-3H,(H4,13,14,15);/q;-1/p+1
InChIKeyDWSLJWIEKCINKX-UHFFFAOYSA-O
MW300.62 g/mol
LogP0.11
Rot. Bonds1

About [4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate

[4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate (PubChem CID 69060148) has the molecular formula C8H8ClF3N4O3 and a molecular weight of 300.62 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate
PubChem CID69060148
Molecular FormulaC8H8ClF3N4O3
Molecular Weight300.62 g/mol
Exact Mass300.02
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate
SMILESNC(N)=[NH+]c1ccc(Cl)c(C(F)(F)F)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C8H7ClF3N3.NO3/c9-6-2-1-4(15-7(13)14)3-5(6)8(10,11)12;2-1(3)4/h1-3H,(H4,13,14,15);/q;-1/p+1
InChIKeyDWSLJWIEKCINKX-UHFFFAOYSA-O
XLogP0.11
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.62
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[amino(hydrazinyl)methylidene]-[4-chloro-3-(trifluoromethyl)phenyl]azanium
CID 59135399
[amino-[4-chloro-3-(trifluoromethyl)anilino]methylidene]-[4-chloro-3-(trifluoromethyl)phenyl]azanium
CID 21065082
2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol
CID 158746039
1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane
CID 153379650
1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 124526986
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-nitrophenyl)oxamide
CID 108513261
CID 162603813
CID 162603813
5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine
CID 153379618
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride
CID 170897906
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate (CID 69060148) is [4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate is NC(N)=[NH+]c1ccc(Cl)c(C(F)(F)F)c1.O=[N+]([O-])[O-].
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate?
The InChIKey is DWSLJWIEKCINKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7ClF3N3.NO3/c9-6-2-1-4(15-7(13)14)3-5(6)8(10,11)12;2-1(3)4/h1-3H,(H4,13,14,15);/q;-1/p+1.
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate?
[4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate has a molecular weight of 300.62 g/mol, XLogP of 0.11, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl]-(diaminomethylidene)azanium nitrate is sourced from PubChem (CID 69060148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).