N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine

C17H29F2N — CID 166798108

IUPACN-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine
SMILESCCC(C)/C(C)=N/C(=C(\C=C(C)C)C(C)(F)F)C(C)C
InChIInChI=1S/C17H29F2N/c1-9-13(6)14(7)20-16(12(4)5)15(10-11(2)3)17(8,18)19/h10,12-13H,9H2,1-8H3/b16-15+,20-14+
InChIKeyTYTJHATUZLBOCY-CVRJQCRJSA-N
MW285.42 g/mol
LogP6.02
Rot. Bonds6

About N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine

N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine (PubChem CID 166798108) has the molecular formula C17H29F2N and a molecular weight of 285.42 g/mol. Its IUPAC name is N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine.

Molecular Properties

Compound NameN-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine
PubChem CID166798108
Molecular FormulaC17H29F2N
Molecular Weight285.42 g/mol
Exact Mass285.23
IUPAC NameN-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine
SMILESCCC(C)/C(C)=N/C(=C(\C=C(C)C)C(C)(F)F)C(C)C
InChIInChI=1S/C17H29F2N/c1-9-13(6)14(7)20-16(12(4)5)15(10-11(2)3)17(8,18)19/h10,12-13H,9H2,1-8H3/b16-15+,20-14+
InChIKeyTYTJHATUZLBOCY-CVRJQCRJSA-N
XLogP6.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.42
LogP ≤ 56.02
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-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine?
The IUPAC name of N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine (CID 166798108) is N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine.
What is the SMILES notation for N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine?
The canonical SMILES for N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine is CCC(C)/C(C)=N/C(=C(\C=C(C)C)C(C)(F)F)C(C)C.
What is the InChIKey of N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine?
The InChIKey is TYTJHATUZLBOCY-CVRJQCRJSA-N. The full InChI is InChI=1S/C17H29F2N/c1-9-13(6)14(7)20-16(12(4)5)15(10-11(2)3)17(8,18)19/h10,12-13H,9H2,1-8H3/b16-15+,20-14+.
What are the key properties of N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine?
N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine has a molecular weight of 285.42 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine is sourced from PubChem (CID 166798108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).