[(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C11H8F6N2O2 — CID 19290112

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESN/C(=N\OC(=O)C(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H8F6N2O2/c12-10(13,14)7(11(15,16)17)9(20)21-19-8(18)6-4-2-1-3-5-6/h1-5,7H,(H2,18,19)
InChIKeyIFWYFZQHSBDPTR-UHFFFAOYSA-N
MW314.19 g/mol
LogP2.59
Rot. Bonds3

About [(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

[(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 19290112) has the molecular formula C11H8F6N2O2 and a molecular weight of 314.19 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID19290112
Molecular FormulaC11H8F6N2O2
Molecular Weight314.19 g/mol
Exact Mass314.05
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESN/C(=N\OC(=O)C(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H8F6N2O2/c12-10(13,14)7(11(15,16)17)9(20)21-19-8(18)6-4-2-1-3-5-6/h1-5,7H,(H2,18,19)
InChIKeyIFWYFZQHSBDPTR-UHFFFAOYSA-N
XLogP2.59
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
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_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 19298416
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
N'-methoxybenzenecarboximidamide
CID 10678407
benzamide;trifluoromethyl 2,2,2-trifluoroacetate
CID 87606845
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide
CID 174360754
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 18229188
[amino(phenyl)methylidene]carbamic acid
CID 54409873

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 19290112) is [(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is N/C(=N\OC(=O)C(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is IFWYFZQHSBDPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N2O2/c12-10(13,14)7(11(15,16)17)9(20)21-19-8(18)6-4-2-1-3-5-6/h1-5,7H,(H2,18,19).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
[(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 314.19 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 19290112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).