N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine

C29H40F6N2 — CID 167492517

IUPACN-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine
SMILESCC/C=C\C=C(C)\C(=N/C/C=C(\C)NC(CCCC)CC(C)C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C29H40F6N2/c1-7-9-11-12-21(5)27(25-15-14-23(28(30,31)32)19-26(25)29(33,34)35)36-17-16-22(6)37-24(13-10-8-2)18-20(3)4/h9,11-12,14-16,19-20,24,37H,7-8,10,13,17-18H2,1-6H3/b11-9-,21-12+,22-16+,36-27+
InChIKeyRCXLPBQAVYYWIR-OCKVWQPESA-N
MW530.64 g/mol
LogP9.52
Rot. Bonds13

About N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine

N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine (PubChem CID 167492517) has the molecular formula C29H40F6N2 and a molecular weight of 530.64 g/mol. Its IUPAC name is N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine.

Molecular Properties

Compound NameN-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine
PubChem CID167492517
Molecular FormulaC29H40F6N2
Molecular Weight530.64 g/mol
Exact Mass530.31
IUPAC NameN-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine
SMILESCC/C=C\C=C(C)\C(=N/C/C=C(\C)NC(CCCC)CC(C)C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C29H40F6N2/c1-7-9-11-12-21(5)27(25-15-14-23(28(30,31)32)19-26(25)29(33,34)35)36-17-16-22(6)37-24(13-10-8-2)18-20(3)4/h9,11-12,14-16,19-20,24,37H,7-8,10,13,17-18H2,1-6H3/b11-9-,21-12+,22-16+,36-27+
InChIKeyRCXLPBQAVYYWIR-OCKVWQPESA-N
XLogP9.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 59.52
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 N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine?
The IUPAC name of N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine (CID 167492517) is N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine.
What is the SMILES notation for N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine?
The canonical SMILES for N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine is CC/C=C\C=C(C)\C(=N/C/C=C(\C)NC(CCCC)CC(C)C)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine?
The InChIKey is RCXLPBQAVYYWIR-OCKVWQPESA-N. The full InChI is InChI=1S/C29H40F6N2/c1-7-9-11-12-21(5)27(25-15-14-23(28(30,31)32)19-26(25)29(33,34)35)36-17-16-22(6)37-24(13-10-8-2)18-20(3)4/h9,11-12,14-16,19-20,24,37H,7-8,10,13,17-18H2,1-6H3/b11-9-,21-12+,22-16+,36-27+.
What are the key properties of N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine?
N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine has a molecular weight of 530.64 g/mol, XLogP of 9.52, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[[(2E,4Z)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine is sourced from PubChem (CID 167492517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).