N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine

C11H10F9N — CID 170099012

IUPACN-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine
SMILESC=C(/C(CC)=C(\N=C(/C)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F9N/c1-4-7(5(2)9(12,13)14)8(11(18,19)20)21-6(3)10(15,16)17/h2,4H2,1,3H3/b8-7-,21-6+
InChIKeySQMVRIRUYVHRRQ-GXVDQVABSA-N
MW327.19 g/mol
LogP5.35
Rot. Bonds3

About N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine

N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine (PubChem CID 170099012) has the molecular formula C11H10F9N and a molecular weight of 327.19 g/mol. Its IUPAC name is N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine.

Molecular Properties

Compound NameN-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine
PubChem CID170099012
Molecular FormulaC11H10F9N
Molecular Weight327.19 g/mol
Exact Mass327.07
IUPAC NameN-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine
SMILESC=C(/C(CC)=C(\N=C(/C)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F9N/c1-4-7(5(2)9(12,13)14)8(11(18,19)20)21-6(3)10(15,16)17/h2,4H2,1,3H3/b8-7-,21-6+
InChIKeySQMVRIRUYVHRRQ-GXVDQVABSA-N
XLogP5.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.19
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine?
The IUPAC name of N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine (CID 170099012) is N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine.
What is the SMILES notation for N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine?
The canonical SMILES for N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine is C=C(/C(CC)=C(\N=C(/C)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine?
The InChIKey is SQMVRIRUYVHRRQ-GXVDQVABSA-N. The full InChI is InChI=1S/C11H10F9N/c1-4-7(5(2)9(12,13)14)8(11(18,19)20)21-6(3)10(15,16)17/h2,4H2,1,3H3/b8-7-,21-6+.
What are the key properties of N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine?
N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine has a molecular weight of 327.19 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine is sourced from PubChem (CID 170099012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).