N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline

C17H22F3N — CID 176921198

IUPACN-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline
SMILESCC/C=C(C)\C=C(\C)N(C)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C17H22F3N/c1-5-6-13(2)11-14(3)21(4)16-9-7-15(8-10-16)12-17(18,19)20/h6-11H,5,12H2,1-4H3/b13-6-,14-11-
InChIKeyVHFSJQUSWNCXNF-LOVXHATNSA-N
MW297.36 g/mol
LogP5.49
Rot. Bonds5

About N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline

N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline (PubChem CID 176921198) has the molecular formula C17H22F3N and a molecular weight of 297.36 g/mol. Its IUPAC name is N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound NameN-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline
PubChem CID176921198
Molecular FormulaC17H22F3N
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline
SMILESCC/C=C(C)\C=C(\C)N(C)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C17H22F3N/c1-5-6-13(2)11-14(3)21(4)16-9-7-15(8-10-16)12-17(18,19)20/h6-11H,5,12H2,1-4H3/b13-6-,14-11-
InChIKeyVHFSJQUSWNCXNF-LOVXHATNSA-N
XLogP5.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline (CID 176921198) is N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline is CC/C=C(C)\C=C(\C)N(C)c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline?
The InChIKey is VHFSJQUSWNCXNF-LOVXHATNSA-N. The full InChI is InChI=1S/C17H22F3N/c1-5-6-13(2)11-14(3)21(4)16-9-7-15(8-10-16)12-17(18,19)20/h6-11H,5,12H2,1-4H3/b13-6-,14-11-.
What are the key properties of N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline?
N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline has a molecular weight of 297.36 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 176921198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).