4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide

C12H12ClF6N3O — CID 172948954

IUPAC4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1c(N(CC(F)(F)F)CC(F)(F)F)ccc(/C(N)=N/O)c1Cl
InChIInChI=1S/C12H12ClF6N3O/c1-6-8(3-2-7(9(6)13)10(20)21-23)22(4-11(14,15)16)5-12(17,18)19/h2-3,23H,4-5H2,1H3,(H2,20,21)
InChIKeyWIIZEYUBFNUNTP-UHFFFAOYSA-N
MW363.69 g/mol
LogP3.67
Rot. Bonds4

About 4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide

4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide (PubChem CID 172948954) has the molecular formula C12H12ClF6N3O and a molecular weight of 363.69 g/mol. Its IUPAC name is 4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide
PubChem CID172948954
Molecular FormulaC12H12ClF6N3O
Molecular Weight363.69 g/mol
Exact Mass363.06
IUPAC Name4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1c(N(CC(F)(F)F)CC(F)(F)F)ccc(/C(N)=N/O)c1Cl
InChIInChI=1S/C12H12ClF6N3O/c1-6-8(3-2-7(9(6)13)10(20)21-23)22(4-11(14,15)16)5-12(17,18)19/h2-3,23H,4-5H2,1H3,(H2,20,21)
InChIKeyWIIZEYUBFNUNTP-UHFFFAOYSA-N
XLogP3.67
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.69
LogP ≤ 53.67
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide (CID 172948954) is 4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide is Cc1c(N(CC(F)(F)F)CC(F)(F)F)ccc(/C(N)=N/O)c1Cl.
What is the InChIKey of 4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide?
The InChIKey is WIIZEYUBFNUNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF6N3O/c1-6-8(3-2-7(9(6)13)10(20)21-23)22(4-11(14,15)16)5-12(17,18)19/h2-3,23H,4-5H2,1H3,(H2,20,21).
What are the key properties of 4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide?
4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide has a molecular weight of 363.69 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,2,2-trifluoroethyl)amino]-2-chloro-N'-hydroxy-3-methylbenzenecarboximidamide is sourced from PubChem (CID 172948954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).