4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane

C32H40Cl3F2N3 — CID 165144858

IUPAC4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane
SMILESC=CC1C(c2cc(C)cc(N)c2)C1(Cl)Cl.C=CCc1c(F)cc(C)cc1F.CC.CNc1ccc(Cl)c(NC)c1
InChIInChI=1S/C12H13Cl2N.C10H10F2.C8H11ClN2.C2H6/c1-3-10-11(12(10,13)14)8-4-7(2)5-9(15)6-8;1-3-4-8-9(11)5-7(2)6-10(8)12;1-10-6-3-4-7(9)8(5-6)11-2;1-2/h3-6,10-11H,1,15H2,2H3;3,5-6H,1,4H2,2H3;3-5,10-11H,1-2H3;1-2H3
InChIKeyUHVXVEDLCZZCFW-UHFFFAOYSA-N
MW611.05 g/mol
LogP10.10
Rot. Bonds6

About 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane

4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane (PubChem CID 165144858) has the molecular formula C32H40Cl3F2N3 and a molecular weight of 611.05 g/mol. Its IUPAC name is 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane.

Molecular Properties

Compound Name4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane
PubChem CID165144858
Molecular FormulaC32H40Cl3F2N3
Molecular Weight611.05 g/mol
Exact Mass609.23
IUPAC Name4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane
SMILESC=CC1C(c2cc(C)cc(N)c2)C1(Cl)Cl.C=CCc1c(F)cc(C)cc1F.CC.CNc1ccc(Cl)c(NC)c1
InChIInChI=1S/C12H13Cl2N.C10H10F2.C8H11ClN2.C2H6/c1-3-10-11(12(10,13)14)8-4-7(2)5-9(15)6-8;1-3-4-8-9(11)5-7(2)6-10(8)12;1-10-6-3-4-7(9)8(5-6)11-2;1-2/h3-6,10-11H,1,15H2,2H3;3,5-6H,1,4H2,2H3;3-5,10-11H,1-2H3;1-2H3
InChIKeyUHVXVEDLCZZCFW-UHFFFAOYSA-N
XLogP10.10
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.05
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane?
The IUPAC name of 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane (CID 165144858) is 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane.
What is the SMILES notation for 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane?
The canonical SMILES for 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane is C=CC1C(c2cc(C)cc(N)c2)C1(Cl)Cl.C=CCc1c(F)cc(C)cc1F.CC.CNc1ccc(Cl)c(NC)c1.
What is the InChIKey of 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane?
The InChIKey is UHVXVEDLCZZCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N.C10H10F2.C8H11ClN2.C2H6/c1-3-10-11(12(10,13)14)8-4-7(2)5-9(15)6-8;1-3-4-8-9(11)5-7(2)6-10(8)12;1-10-6-3-4-7(9)8(5-6)11-2;1-2/h3-6,10-11H,1,15H2,2H3;3,5-6H,1,4H2,2H3;3-5,10-11H,1-2H3;1-2H3.
What are the key properties of 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane?
4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane has a molecular weight of 611.05 g/mol, XLogP of 10.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;3-(2,2-dichloro-3-ethenylcyclopropyl)-5-methylaniline;1,3-difluoro-5-methyl-2-prop-2-enylbenzene;ethane is sourced from PubChem (CID 165144858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).