1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine

C29H46Cl2F3N — CID 144910776

IUPAC1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine
SMILESC=C(C)C(/C=N/C)=C(/C)C(F)(F)F.CC.CCC1CCCCC1.CCCc1c(Cl)cc(C)cc1Cl
InChIInChI=1S/C10H12Cl2.C9H12F3N.C8H16.C2H6/c1-3-4-8-9(11)5-7(2)6-10(8)12;1-6(2)8(5-13-4)7(3)9(10,11)12;1-2-8-6-4-3-5-7-8;1-2/h5-6H,3-4H2,1-2H3;5H,1H2,2-4H3;8H,2-7H2,1H3;1-2H3/b;8-7-,13-5+;;
InChIKeyJUTLYYGHOYKDBR-SIKDNIHHSA-N
MW536.59 g/mol
LogP11.40
Rot. Bonds5

About 1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine

1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine (PubChem CID 144910776) has the molecular formula C29H46Cl2F3N and a molecular weight of 536.59 g/mol. Its IUPAC name is 1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine.

Molecular Properties

Compound Name1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine
PubChem CID144910776
Molecular FormulaC29H46Cl2F3N
Molecular Weight536.59 g/mol
Exact Mass535.30
IUPAC Name1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine
SMILESC=C(C)C(/C=N/C)=C(/C)C(F)(F)F.CC.CCC1CCCCC1.CCCc1c(Cl)cc(C)cc1Cl
InChIInChI=1S/C10H12Cl2.C9H12F3N.C8H16.C2H6/c1-3-4-8-9(11)5-7(2)6-10(8)12;1-6(2)8(5-13-4)7(3)9(10,11)12;1-2-8-6-4-3-5-7-8;1-2/h5-6H,3-4H2,1-2H3;5H,1H2,2-4H3;8H,2-7H2,1H3;1-2H3/b;8-7-,13-5+;;
InChIKeyJUTLYYGHOYKDBR-SIKDNIHHSA-N
XLogP11.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine?
The IUPAC name of 1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine (CID 144910776) is 1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine.
What is the SMILES notation for 1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine?
The canonical SMILES for 1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine is C=C(C)C(/C=N/C)=C(/C)C(F)(F)F.CC.CCC1CCCCC1.CCCc1c(Cl)cc(C)cc1Cl.
What is the InChIKey of 1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine?
The InChIKey is JUTLYYGHOYKDBR-SIKDNIHHSA-N. The full InChI is InChI=1S/C10H12Cl2.C9H12F3N.C8H16.C2H6/c1-3-4-8-9(11)5-7(2)6-10(8)12;1-6(2)8(5-13-4)7(3)9(10,11)12;1-2-8-6-4-3-5-7-8;1-2/h5-6H,3-4H2,1-2H3;5H,1H2,2-4H3;8H,2-7H2,1H3;1-2H3/b;8-7-,13-5+;;.
What are the key properties of 1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine?
1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine has a molecular weight of 536.59 g/mol, XLogP of 11.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-methyl-2-propylbenzene;ethane;ethylcyclohexane;(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine is sourced from PubChem (CID 144910776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).