3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine

C11H10F9N — CID 162686723

IUPAC3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
SMILESC=C(/C(F)=C(\N=C(/C)C(F)(F)CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F9N/c1-4-9(13,14)6(3)21-8(11(18,19)20)7(12)5(2)10(15,16)17/h2,4H2,1,3H3/b8-7+,21-6+
InChIKeyACPNXNSZCWETSZ-GUUPPZATSA-N
MW327.19 g/mol
LogP5.35
Rot. Bonds4

About 3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine

3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine (PubChem CID 162686723) has the molecular formula C11H10F9N and a molecular weight of 327.19 g/mol. Its IUPAC name is 3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine.

Molecular Properties

Compound Name3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
PubChem CID162686723
Molecular FormulaC11H10F9N
Molecular Weight327.19 g/mol
Exact Mass327.07
IUPAC Name3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
SMILESC=C(/C(F)=C(\N=C(/C)C(F)(F)CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F9N/c1-4-9(13,14)6(3)21-8(11(18,19)20)7(12)5(2)10(15,16)17/h2,4H2,1,3H3/b8-7+,21-6+
InChIKeyACPNXNSZCWETSZ-GUUPPZATSA-N
XLogP5.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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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Related Compounds

N-[(2Z,4Z,6E)-3-(difluoromethyl)-5,7-dimethylnona-2,4,6-trien-2-yl]butan-2-imine
CID 139564602
N-[(2E)-4-fluoro-3-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine
CID 167254228
N-[(2Z)-3-ethyl-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-1,1,1-trifluoropropan-2-imine
CID 170099012
N-[(2E)-3-fluoro-4-methylpenta-2,4-dien-2-yl]pentan-2-imine
CID 168972356
N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
CID 168972539
N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
CID 168972577

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine?
The IUPAC name of 3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine (CID 162686723) is 3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine.
What is the SMILES notation for 3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine?
The canonical SMILES for 3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine is C=C(/C(F)=C(\N=C(/C)C(F)(F)CC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine?
The InChIKey is ACPNXNSZCWETSZ-GUUPPZATSA-N. The full InChI is InChI=1S/C11H10F9N/c1-4-9(13,14)6(3)21-8(11(18,19)20)7(12)5(2)10(15,16)17/h2,4H2,1,3H3/b8-7+,21-6+.
What are the key properties of 3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine?
3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine has a molecular weight of 327.19 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(2E)-1,1,1,3-tetrafluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine is sourced from PubChem (CID 162686723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).