(1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine

C21H21F2N — CID 126636479

IUPAC(1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/NC)c1cc(C)ccc1Cc1ccc(F)cc1F
InChIInChI=1S/C21H21F2N/c1-4-5-16(10-11-24-3)20-12-15(2)6-7-17(20)13-18-8-9-19(22)14-21(18)23/h4-12,14,24H,1,13H2,2-3H3/b11-10-,16-5+
InChIKeyBPBFLYPKNHCPSS-VEZNMQQQSA-N
MW325.40 g/mol
LogP5.17
Rot. Bonds6

About (1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine

(1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine (PubChem CID 126636479) has the molecular formula C21H21F2N and a molecular weight of 325.40 g/mol. Its IUPAC name is (1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine
PubChem CID126636479
Molecular FormulaC21H21F2N
Molecular Weight325.40 g/mol
Exact Mass325.16
IUPAC Name(1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/NC)c1cc(C)ccc1Cc1ccc(F)cc1F
InChIInChI=1S/C21H21F2N/c1-4-5-16(10-11-24-3)20-12-15(2)6-7-17(20)13-18-8-9-19(22)14-21(18)23/h4-12,14,24H,1,13H2,2-3H3/b11-10-,16-5+
InChIKeyBPBFLYPKNHCPSS-VEZNMQQQSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
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 (1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine (CID 126636479) is (1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/NC)c1cc(C)ccc1Cc1ccc(F)cc1F.
What is the InChIKey of (1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine?
The InChIKey is BPBFLYPKNHCPSS-VEZNMQQQSA-N. The full InChI is InChI=1S/C21H21F2N/c1-4-5-16(10-11-24-3)20-12-15(2)6-7-17(20)13-18-8-9-19(22)14-21(18)23/h4-12,14,24H,1,13H2,2-3H3/b11-10-,16-5+.
What are the key properties of (1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine?
(1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine has a molecular weight of 325.40 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-[2-[(2,4-difluorophenyl)methyl]-5-methylphenyl]-N-methylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 126636479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).