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

C22H21F4N — CID 126636408

IUPAC(1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/NC)c1ccc(C(F)(F)F)cc1Cc1cccc(F)c1C
InChIInChI=1S/C22H21F4N/c1-4-6-16(11-12-27-3)20-10-9-19(22(24,25)26)14-18(20)13-17-7-5-8-21(23)15(17)2/h4-12,14,27H,1,13H2,2-3H3/b12-11-,16-6+
InChIKeyGOLWKHQZNAWRNI-CDIOEGICSA-N
MW375.41 g/mol
LogP6.05
Rot. Bonds6

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

(1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine (PubChem CID 126636408) has the molecular formula C22H21F4N and a molecular weight of 375.41 g/mol. Its IUPAC name is (1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine
PubChem CID126636408
Molecular FormulaC22H21F4N
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC Name(1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/NC)c1ccc(C(F)(F)F)cc1Cc1cccc(F)c1C
InChIInChI=1S/C22H21F4N/c1-4-6-16(11-12-27-3)20-10-9-19(22(24,25)26)14-18(20)13-17-7-5-8-21(23)15(17)2/h4-12,14,27H,1,13H2,2-3H3/b12-11-,16-6+
InChIKeyGOLWKHQZNAWRNI-CDIOEGICSA-N
XLogP6.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-methyl-1-(9,9,10,10-tetrafluoro-5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methanamine
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N-methyl-1-[9,9,10,10-tetrafluoro-5-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine (CID 126636408) is (1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/NC)c1ccc(C(F)(F)F)cc1Cc1cccc(F)c1C.
What is the InChIKey of (1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine?
The InChIKey is GOLWKHQZNAWRNI-CDIOEGICSA-N. The full InChI is InChI=1S/C22H21F4N/c1-4-6-16(11-12-27-3)20-10-9-19(22(24,25)26)14-18(20)13-17-7-5-8-21(23)15(17)2/h4-12,14,27H,1,13H2,2-3H3/b12-11-,16-6+.
What are the key properties of (1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine?
(1Z,3E)-3-[2-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine has a molecular weight of 375.41 g/mol, XLogP of 6.05, 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-[(3-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)phenyl]-N-methylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 126636408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).