acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide

C12H13ClF3N3O2 — CID 161150838

IUPACacetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
SMILESCC(=O)O.[H]/N=C(\N)C/N=C/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF3N3.C2H4O2/c11-8-2-1-7(10(12,13)14)3-6(8)4-17-5-9(15)16;1-2(3)4/h1-4H,5H2,(H3,15,16);1H3,(H,3,4)/b17-4+;
InChIKeyNTBMCZHTIJZPLT-DBYAPITPSA-N
MW323.70 g/mol
LogP2.80
Rot. Bonds3

About acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide

acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide (PubChem CID 161150838) has the molecular formula C12H13ClF3N3O2 and a molecular weight of 323.70 g/mol. Its IUPAC name is acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide.

Molecular Properties

Compound Nameacetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
PubChem CID161150838
Molecular FormulaC12H13ClF3N3O2
Molecular Weight323.70 g/mol
Exact Mass323.06
IUPAC Nameacetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
SMILESCC(=O)O.[H]/N=C(\N)C/N=C/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF3N3.C2H4O2/c11-8-2-1-7(10(12,13)14)3-6(8)4-17-5-9(15)16;1-2(3)4/h1-4H,5H2,(H3,15,16);1H3,(H,3,4)/b17-4+;
InChIKeyNTBMCZHTIJZPLT-DBYAPITPSA-N
XLogP2.80
TPSA99.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.80
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'}

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Related Compounds

2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
CID 158087990
acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide
CID 158239944
2-[2-chloro-5-(trifluoromethyl)phenyl]ethanimidamide
CID 91755508
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167531051
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
1-N-[(4-chlorophenyl)methylidene]-3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]propane-1,2,3-triimine;hydrochloride
CID 158187851
2-[(2,6-dichloro-4-methoxyphenyl)methylideneamino]ethanimidamide
CID 158087991
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
CID 76857262
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169463994
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 55676176

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide?
The IUPAC name of acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide (CID 161150838) is acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide.
What is the SMILES notation for acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide?
The canonical SMILES for acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide is CC(=O)O.[H]/N=C(\N)C/N=C/c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide?
The InChIKey is NTBMCZHTIJZPLT-DBYAPITPSA-N. The full InChI is InChI=1S/C10H9ClF3N3.C2H4O2/c11-8-2-1-7(10(12,13)14)3-6(8)4-17-5-9(15)16;1-2(3)4/h1-4H,5H2,(H3,15,16);1H3,(H,3,4)/b17-4+;.
What are the key properties of acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide?
acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide has a molecular weight of 323.70 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide is sourced from PubChem (CID 161150838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).