(2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine

C25H36F3N3 — CID 129016923

IUPAC(2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine
SMILESC=C1CCC(NC(/C=C(\N)C(F)(F)F)=C/C)=C1C(NCC(C)C)C1=CCC(C)(C)C=C1
InChIInChI=1S/C25H36F3N3/c1-7-19(14-21(29)25(26,27)28)31-20-9-8-17(4)22(20)23(30-15-16(2)3)18-10-12-24(5,6)13-11-18/h7,10-12,14,16,23,30-31H,4,8-9,13,15,29H2,1-3,5-6H3/b19-7+,21-14-
InChIKeyPWLJEXXMAJOGED-FSOZVHOZSA-N
MW435.58 g/mol
LogP6.02
Rot. Bonds8

About (2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine

(2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine (PubChem CID 129016923) has the molecular formula C25H36F3N3 and a molecular weight of 435.58 g/mol. Its IUPAC name is (2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine.

Molecular Properties

Compound Name(2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine
PubChem CID129016923
Molecular FormulaC25H36F3N3
Molecular Weight435.58 g/mol
Exact Mass435.29
IUPAC Name(2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine
SMILESC=C1CCC(NC(/C=C(\N)C(F)(F)F)=C/C)=C1C(NCC(C)C)C1=CCC(C)(C)C=C1
InChIInChI=1S/C25H36F3N3/c1-7-19(14-21(29)25(26,27)28)31-20-9-8-17(4)22(20)23(30-15-16(2)3)18-10-12-24(5,6)13-11-18/h7,10-12,14,16,23,30-31H,4,8-9,13,15,29H2,1-3,5-6H3/b19-7+,21-14-
InChIKeyPWLJEXXMAJOGED-FSOZVHOZSA-N
XLogP6.02
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine?
The IUPAC name of (2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine (CID 129016923) is (2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine.
What is the SMILES notation for (2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine?
The canonical SMILES for (2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine is C=C1CCC(NC(/C=C(\N)C(F)(F)F)=C/C)=C1C(NCC(C)C)C1=CCC(C)(C)C=C1.
What is the InChIKey of (2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine?
The InChIKey is PWLJEXXMAJOGED-FSOZVHOZSA-N. The full InChI is InChI=1S/C25H36F3N3/c1-7-19(14-21(29)25(26,27)28)31-20-9-8-17(4)22(20)23(30-15-16(2)3)18-10-12-24(5,6)13-11-18/h7,10-12,14,16,23,30-31H,4,8-9,13,15,29H2,1-3,5-6H3/b19-7+,21-14-.
What are the key properties of (2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine?
(2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine has a molecular weight of 435.58 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-N-[2-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)-(2-methylpropylamino)methyl]-3-methylidenecyclopenten-1-yl]-1,1,1-trifluorohexa-2,4-diene-2,4-diamine is sourced from PubChem (CID 129016923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).