N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide

C20H14F12N6 — CID 139135773

IUPACN-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(/N=C(\N)C(F)(F)F)c1ccc(C(F)(F)F)cc1.[H]/N=C(/N=C(\N)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C10H7F6N3/c2*11-9(12,13)6-3-1-5(2-4-6)7(17)19-8(18)10(14,15)16/h2*1-4H,(H3,17,18,19)
InChIKeyIZUQVMGNYCKQMU-UHFFFAOYSA-N
MW566.35 g/mol
LogP5.90
Rot. Bonds2

About N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide

N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide (PubChem CID 139135773) has the molecular formula C20H14F12N6 and a molecular weight of 566.35 g/mol. Its IUPAC name is N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide
PubChem CID139135773
Molecular FormulaC20H14F12N6
Molecular Weight566.35 g/mol
Exact Mass566.11
IUPAC NameN-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(/N=C(\N)C(F)(F)F)c1ccc(C(F)(F)F)cc1.[H]/N=C(/N=C(\N)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C10H7F6N3/c2*11-9(12,13)6-3-1-5(2-4-6)7(17)19-8(18)10(14,15)16/h2*1-4H,(H3,17,18,19)
InChIKeyIZUQVMGNYCKQMU-UHFFFAOYSA-N
XLogP5.90
TPSA124.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.35
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate
CID 143076024
4-fluoro-N'-(4-fluorobenzenecarboximidoyl)benzenecarboximidamide
CID 130271294
2-[4-(trifluoromethyl)phenyl]ethanimidamide
CID 5014974
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
N-(1-aminoethylidene)-4-(trifluoromethyl)benzamide
CID 142003582
N'-propyl-4-(trifluoromethyl)benzenecarboximidamide
CID 154723292
(NZ)-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
CID 19995449
[3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate
CID 126658454
6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboximidamide
CID 43150626
4-[3,5-bis(trifluoromethyl)phenyl]benzenecarboximidamide
CID 34178690
1-N,4-N-dihydrazinylidenebenzene-1,4-dicarboximidamide
CID 167095813
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide (CID 139135773) is N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(/N=C(\N)C(F)(F)F)c1ccc(C(F)(F)F)cc1.[H]/N=C(/N=C(\N)C(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is IZUQVMGNYCKQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7F6N3/c2*11-9(12,13)6-3-1-5(2-4-6)7(17)19-8(18)10(14,15)16/h2*1-4H,(H3,17,18,19).
What are the key properties of N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide?
N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 566.35 g/mol, XLogP of 5.90, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 139135773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).