1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane

C27H38F2N2 — CID 142047576

IUPAC1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane
SMILESC/N=C(\C)C1=CC=CC1.C=C(C)/C=C(\C=C(/C)N)c1ccc(CC(C)(F)F)cc1.CC
InChIInChI=1S/C17H21F2N.C8H11N.C2H6/c1-12(2)9-16(10-13(3)20)15-7-5-14(6-8-15)11-17(4,18)19;1-7(9-2)8-5-3-4-6-8;1-2/h5-10H,1,11,20H2,2-4H3;3-5H,6H2,1-2H3;1-2H3/b13-10+,16-9+;9-7+;
InChIKeyOHIXXKJTQKZQQR-FCNWFXRUSA-N
MW428.61 g/mol
LogP7.70
Rot. Bonds6

About 1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane

1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane (PubChem CID 142047576) has the molecular formula C27H38F2N2 and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane.

Molecular Properties

Compound Name1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane
PubChem CID142047576
Molecular FormulaC27H38F2N2
Molecular Weight428.61 g/mol
Exact Mass428.30
IUPAC Name1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane
SMILESC/N=C(\C)C1=CC=CC1.C=C(C)/C=C(\C=C(/C)N)c1ccc(CC(C)(F)F)cc1.CC
InChIInChI=1S/C17H21F2N.C8H11N.C2H6/c1-12(2)9-16(10-13(3)20)15-7-5-14(6-8-15)11-17(4,18)19;1-7(9-2)8-5-3-4-6-8;1-2/h5-10H,1,11,20H2,2-4H3;3-5H,6H2,1-2H3;1-2H3/b13-10+,16-9+;9-7+;
InChIKeyOHIXXKJTQKZQQR-FCNWFXRUSA-N
XLogP7.70
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane?
The IUPAC name of 1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane (CID 142047576) is 1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane.
What is the SMILES notation for 1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane?
The canonical SMILES for 1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane is C/N=C(\C)C1=CC=CC1.C=C(C)/C=C(\C=C(/C)N)c1ccc(CC(C)(F)F)cc1.CC.
What is the InChIKey of 1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane?
The InChIKey is OHIXXKJTQKZQQR-FCNWFXRUSA-N. The full InChI is InChI=1S/C17H21F2N.C8H11N.C2H6/c1-12(2)9-16(10-13(3)20)15-7-5-14(6-8-15)11-17(4,18)19;1-7(9-2)8-5-3-4-6-8;1-2/h5-10H,1,11,20H2,2-4H3;3-5H,6H2,1-2H3;1-2H3/b13-10+,16-9+;9-7+;.
What are the key properties of 1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane?
1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane has a molecular weight of 428.61 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,3-dien-1-yl-N-methylethanimine;(2E,4E)-4-[4-(2,2-difluoropropyl)phenyl]-6-methylhepta-2,4,6-trien-2-amine;ethane is sourced from PubChem (CID 142047576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).