(propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C7H6ClF6NO2 — CID 71672503

IUPAC(propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCC(C)=NOC(=O)C(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6ClF6NO2/c1-3(2)15-17-4(16)5(8,6(9,10)11)7(12,13)14/h1-2H3
InChIKeyQEERAXPMKSCHLU-UHFFFAOYSA-N
MW285.57 g/mol
LogP3.03
Rot. Bonds2

About (propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

(propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 71672503) has the molecular formula C7H6ClF6NO2 and a molecular weight of 285.57 g/mol. Its IUPAC name is (propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID71672503
Molecular FormulaC7H6ClF6NO2
Molecular Weight285.57 g/mol
Exact Mass285.00
IUPAC Name(propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCC(C)=NOC(=O)C(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6ClF6NO2/c1-3(2)15-17-4(16)5(8,6(9,10)11)7(12,13)14/h1-2H3
InChIKeyQEERAXPMKSCHLU-UHFFFAOYSA-N
XLogP3.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 13024469
[(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate
CID 88744395
(propan-2-ylideneamino) 2-chloroacetate
CID 11744797
tert-butyl (propan-2-ylideneamino) carbonate
CID 11116536
acetic acid;chloro(trifluoro)methane
CID 88651424
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-chloro-2,2-difluoroacetate
CID 19291930
(2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate
CID 19690456
(2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate
CID 23236291
[(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate
CID 162411492
acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate
CID 154335503
prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate
CID 87523010

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of (propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 71672503) is (propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for (propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is CC(C)=NOC(=O)C(Cl)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is QEERAXPMKSCHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF6NO2/c1-3(2)15-17-4(16)5(8,6(9,10)11)7(12,13)14/h1-2H3.
What are the key properties of (propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
(propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 285.57 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 71672503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).