(3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine

C27H33FN2 — CID 142901972

IUPAC(3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine
SMILESC=C/C=C(C)\C=C(\C=C\C(=C)NC(C)c1cccc(CC(=C)/C=N/C=C\C)c1)CF
InChIInChI=1S/C27H33FN2/c1-7-10-21(3)16-26(19-28)14-13-23(5)30-24(6)27-12-9-11-25(18-27)17-22(4)20-29-15-8-2/h7-16,18,20,24,30H,1,4-5,17,19H2,2-3,6H3/b14-13+,15-8-,21-10-,26-16-,29-20+
InChIKeyAIMREBUPFVFOSB-JGUJCAJBSA-N
MW404.57 g/mol
LogP7.14
Rot. Bonds12

About (3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine

(3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine (PubChem CID 142901972) has the molecular formula C27H33FN2 and a molecular weight of 404.57 g/mol. Its IUPAC name is (3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine.

Molecular Properties

Compound Name(3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine
PubChem CID142901972
Molecular FormulaC27H33FN2
Molecular Weight404.57 g/mol
Exact Mass404.26
IUPAC Name(3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine
SMILESC=C/C=C(C)\C=C(\C=C\C(=C)NC(C)c1cccc(CC(=C)/C=N/C=C\C)c1)CF
InChIInChI=1S/C27H33FN2/c1-7-10-21(3)16-26(19-28)14-13-23(5)30-24(6)27-12-9-11-25(18-27)17-22(4)20-29-15-8-2/h7-16,18,20,24,30H,1,4-5,17,19H2,2-3,6H3/b14-13+,15-8-,21-10-,26-16-,29-20+
InChIKeyAIMREBUPFVFOSB-JGUJCAJBSA-N
XLogP7.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 57.14
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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Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine?
The IUPAC name of (3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine (CID 142901972) is (3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine.
What is the SMILES notation for (3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine?
The canonical SMILES for (3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine is C=C/C=C(C)\C=C(\C=C\C(=C)NC(C)c1cccc(CC(=C)/C=N/C=C\C)c1)CF.
What is the InChIKey of (3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine?
The InChIKey is AIMREBUPFVFOSB-JGUJCAJBSA-N. The full InChI is InChI=1S/C27H33FN2/c1-7-10-21(3)16-26(19-28)14-13-23(5)30-24(6)27-12-9-11-25(18-27)17-22(4)20-29-15-8-2/h7-16,18,20,24,30H,1,4-5,17,19H2,2-3,6H3/b14-13+,15-8-,21-10-,26-16-,29-20+.
What are the key properties of (3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine?
(3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine has a molecular weight of 404.57 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine is sourced from PubChem (CID 142901972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).