7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine

C17H31FN2 — CID 123782801

IUPAC7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine
SMILESC=C(CC(C)=CC(C)CN)C(/N=C(\C)C(C)F)C(C)C
InChIInChI=1S/C17H31FN2/c1-11(2)17(20-16(7)15(6)18)14(5)9-12(3)8-13(4)10-19/h8,11,13,15,17H,5,9-10,19H2,1-4,6-7H3/b12-8?,20-16+
InChIKeyYJWVZIOPMARHDL-UDIBLGMTSA-N
MW282.45 g/mol
LogP4.32
Rot. Bonds8

About 7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine

7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine (PubChem CID 123782801) has the molecular formula C17H31FN2 and a molecular weight of 282.45 g/mol. Its IUPAC name is 7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine.

Molecular Properties

Compound Name7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine
PubChem CID123782801
Molecular FormulaC17H31FN2
Molecular Weight282.45 g/mol
Exact Mass282.25
IUPAC Name7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine
SMILESC=C(CC(C)=CC(C)CN)C(/N=C(\C)C(C)F)C(C)C
InChIInChI=1S/C17H31FN2/c1-11(2)17(20-16(7)15(6)18)14(5)9-12(3)8-13(4)10-19/h8,11,13,15,17H,5,9-10,19H2,1-4,6-7H3/b12-8?,20-16+
InChIKeyYJWVZIOPMARHDL-UDIBLGMTSA-N
XLogP4.32
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine?
The IUPAC name of 7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine (CID 123782801) is 7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine.
What is the SMILES notation for 7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine?
The canonical SMILES for 7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine is C=C(CC(C)=CC(C)CN)C(/N=C(\C)C(C)F)C(C)C.
What is the InChIKey of 7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine?
The InChIKey is YJWVZIOPMARHDL-UDIBLGMTSA-N. The full InChI is InChI=1S/C17H31FN2/c1-11(2)17(20-16(7)15(6)18)14(5)9-12(3)8-13(4)10-19/h8,11,13,15,17H,5,9-10,19H2,1-4,6-7H3/b12-8?,20-16+.
What are the key properties of 7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine?
7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine has a molecular weight of 282.45 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorobutan-2-ylideneamino)-2,4,8-trimethyl-6-methylidenenon-3-en-1-amine is sourced from PubChem (CID 123782801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).