ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine

C18H28F3NO — CID 142535486

IUPACethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine
SMILESC/C=C(C(=C/C)\OC)/c1ccc(C(F)(F)F)cc1.CC.CNC
InChIInChI=1S/C14H15F3O.C2H7N.C2H6/c1-4-12(13(5-2)18-3)10-6-8-11(9-7-10)14(15,16)17;1-3-2;1-2/h4-9H,1-3H3;3H,1-2H3;1-2H3/b12-4-,13-5+;;
InChIKeyHJXXVCZPTJGHAZ-RKDUINAVSA-N
MW331.42 g/mol
LogP5.52
Rot. Bonds3

About ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine

ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine (PubChem CID 142535486) has the molecular formula C18H28F3NO and a molecular weight of 331.42 g/mol. Its IUPAC name is ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine.

Molecular Properties

Compound Nameethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine
PubChem CID142535486
Molecular FormulaC18H28F3NO
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Nameethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine
SMILESC/C=C(C(=C/C)\OC)/c1ccc(C(F)(F)F)cc1.CC.CNC
InChIInChI=1S/C14H15F3O.C2H7N.C2H6/c1-4-12(13(5-2)18-3)10-6-8-11(9-7-10)14(15,16)17;1-3-2;1-2/h4-9H,1-3H3;3H,1-2H3;1-2H3/b12-4-,13-5+;;
InChIKeyHJXXVCZPTJGHAZ-RKDUINAVSA-N
XLogP5.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899
methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 139042285
(Z)-1-[4-(trifluoromethyl)phenyl]-N-trimethylsilylprop-1-en-1-amine
CID 134992779
methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
CID 132597599
(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one
CID 141194637
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932
2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 11560797
methyl (E)-5-phenyl-2-[4-(trifluoromethyl)phenyl]pent-2-enoate
CID 177485671
4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 140823671
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine?
The IUPAC name of ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine (CID 142535486) is ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine.
What is the SMILES notation for ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine?
The canonical SMILES for ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine is C/C=C(C(=C/C)\OC)/c1ccc(C(F)(F)F)cc1.CC.CNC.
What is the InChIKey of ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine?
The InChIKey is HJXXVCZPTJGHAZ-RKDUINAVSA-N. The full InChI is InChI=1S/C14H15F3O.C2H7N.C2H6/c1-4-12(13(5-2)18-3)10-6-8-11(9-7-10)14(15,16)17;1-3-2;1-2/h4-9H,1-3H3;3H,1-2H3;1-2H3/b12-4-,13-5+;;.
What are the key properties of ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine?
ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine has a molecular weight of 331.42 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine is sourced from PubChem (CID 142535486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).