(propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate

C9H11F6NO2 — CID 71671951

IUPAC(propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate
SMILESCCC(C(=O)ON=C(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6NO2/c1-4-7(8(10,11)12,9(13,14)15)6(17)18-16-5(2)3/h4H2,1-3H3
InChIKeyDPZDDUXMBWHNFV-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.45
Rot. Bonds3

About (propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate

(propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate (PubChem CID 71671951) has the molecular formula C9H11F6NO2 and a molecular weight of 279.18 g/mol. Its IUPAC name is (propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate
PubChem CID71671951
Molecular FormulaC9H11F6NO2
Molecular Weight279.18 g/mol
Exact Mass279.07
IUPAC Name(propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate
SMILESCCC(C(=O)ON=C(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6NO2/c1-4-7(8(10,11)12,9(13,14)15)6(17)18-16-5(2)3/h4H2,1-3H3
InChIKeyDPZDDUXMBWHNFV-UHFFFAOYSA-N
XLogP3.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate?
The IUPAC name of (propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate (CID 71671951) is (propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate.
What is the SMILES notation for (propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate?
The canonical SMILES for (propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate is CCC(C(=O)ON=C(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate?
The InChIKey is DPZDDUXMBWHNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO2/c1-4-7(8(10,11)12,9(13,14)15)6(17)18-16-5(2)3/h4H2,1-3H3.
What are the key properties of (propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate?
(propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate has a molecular weight of 279.18 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate is sourced from PubChem (CID 71671951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).