(1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine

C27H34F2N2 — CID 143137681

IUPAC(1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine
SMILESC=C(C)/C(=C(\N=C(/C)c1c(C)cccc1C)c1c(F)cccc1F)N(CCC)CCC
InChIInChI=1S/C27H34F2N2/c1-8-16-31(17-9-2)27(18(3)4)26(25-22(28)14-11-15-23(25)29)30-21(7)24-19(5)12-10-13-20(24)6/h10-15H,3,8-9,16-17H2,1-2,4-7H3/b27-26+,30-21+
InChIKeyZYGJFECWLLWHAE-WAVKMDEPSA-N
MW424.58 g/mol
LogP7.46
Rot. Bonds9

About (1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine

(1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine (PubChem CID 143137681) has the molecular formula C27H34F2N2 and a molecular weight of 424.58 g/mol. Its IUPAC name is (1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine
PubChem CID143137681
Molecular FormulaC27H34F2N2
Molecular Weight424.58 g/mol
Exact Mass424.27
IUPAC Name(1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine
SMILESC=C(C)/C(=C(\N=C(/C)c1c(C)cccc1C)c1c(F)cccc1F)N(CCC)CCC
InChIInChI=1S/C27H34F2N2/c1-8-16-31(17-9-2)27(18(3)4)26(25-22(28)14-11-15-23(25)29)30-21(7)24-19(5)12-10-13-20(24)6/h10-15H,3,8-9,16-17H2,1-2,4-7H3/b27-26+,30-21+
InChIKeyZYGJFECWLLWHAE-WAVKMDEPSA-N
XLogP7.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.46
H-Bond Donors ≤ 50
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 (1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine (CID 143137681) is (1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine is C=C(C)/C(=C(\N=C(/C)c1c(C)cccc1C)c1c(F)cccc1F)N(CCC)CCC.
What is the InChIKey of (1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine?
The InChIKey is ZYGJFECWLLWHAE-WAVKMDEPSA-N. The full InChI is InChI=1S/C27H34F2N2/c1-8-16-31(17-9-2)27(18(3)4)26(25-22(28)14-11-15-23(25)29)30-21(7)24-19(5)12-10-13-20(24)6/h10-15H,3,8-9,16-17H2,1-2,4-7H3/b27-26+,30-21+.
What are the key properties of (1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine?
(1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine has a molecular weight of 424.58 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine is sourced from PubChem (CID 143137681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).