6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine

C23H40F2N2O — CID 144605354

IUPAC6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine
SMILESC/C=C/C=C\C(=C/C)C1CC1NC1CCOCC1.CCC(CCC(F)F)NC
InChIInChI=1S/C16H25NO.C7H15F2N/c1-3-5-6-7-13(4-2)15-12-16(15)17-14-8-10-18-11-9-14;1-3-6(10-2)4-5-7(8)9/h3-7,14-17H,8-12H2,1-2H3;6-7,10H,3-5H2,1-2H3/b5-3+,7-6-,13-4+;
InChIKeyWVGRYNKYOJVTAN-NZAKSUGESA-N
MW398.58 g/mol
LogP5.25
Rot. Bonds10

About 6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine

6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine (PubChem CID 144605354) has the molecular formula C23H40F2N2O and a molecular weight of 398.58 g/mol. Its IUPAC name is 6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine.

Molecular Properties

Compound Name6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine
PubChem CID144605354
Molecular FormulaC23H40F2N2O
Molecular Weight398.58 g/mol
Exact Mass398.31
IUPAC Name6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine
SMILESC/C=C/C=C\C(=C/C)C1CC1NC1CCOCC1.CCC(CCC(F)F)NC
InChIInChI=1S/C16H25NO.C7H15F2N/c1-3-5-6-7-13(4-2)15-12-16(15)17-14-8-10-18-11-9-14;1-3-6(10-2)4-5-7(8)9/h3-7,14-17H,8-12H2,1-2H3;6-7,10H,3-5H2,1-2H3/b5-3+,7-6-,13-4+;
InChIKeyWVGRYNKYOJVTAN-NZAKSUGESA-N
XLogP5.25
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine?
The IUPAC name of 6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine (CID 144605354) is 6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine.
What is the SMILES notation for 6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine?
The canonical SMILES for 6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine is C/C=C/C=C\C(=C/C)C1CC1NC1CCOCC1.CCC(CCC(F)F)NC.
What is the InChIKey of 6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine?
The InChIKey is WVGRYNKYOJVTAN-NZAKSUGESA-N. The full InChI is InChI=1S/C16H25NO.C7H15F2N/c1-3-5-6-7-13(4-2)15-12-16(15)17-14-8-10-18-11-9-14;1-3-6(10-2)4-5-7(8)9/h3-7,14-17H,8-12H2,1-2H3;6-7,10H,3-5H2,1-2H3/b5-3+,7-6-,13-4+;.
What are the key properties of 6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine?
6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine has a molecular weight of 398.58 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-N-methylhexan-3-amine;N-[2-[(2E,4Z,6E)-octa-2,4,6-trien-3-yl]cyclopropyl]oxan-4-amine is sourced from PubChem (CID 144605354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).