3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene

C32H41Cl3FN3O — CID 165144688

IUPAC3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene
SMILESC=CCc1c(C)cc(C)cc1F.CC.CNc1ccc(Cl)c(NC)c1.Cc1cc(N)cc(C2C(C=O)C2(Cl)Cl)c1
InChIInChI=1S/C11H11Cl2NO.C11H13F.C8H11ClN2.C2H6/c1-6-2-7(4-8(14)3-6)10-9(5-15)11(10,12)13;1-4-5-10-9(3)6-8(2)7-11(10)12;1-10-6-3-4-7(9)8(5-6)11-2;1-2/h2-5,9-10H,14H2,1H3;4,6-7H,1,5H2,2-3H3;3-5,10-11H,1-2H3;1-2H3
InChIKeyIEYHTRSOBXJRKQ-UHFFFAOYSA-N
MW609.06 g/mol
LogP9.28
Rot. Bonds6

About 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene

3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene (PubChem CID 165144688) has the molecular formula C32H41Cl3FN3O and a molecular weight of 609.06 g/mol. Its IUPAC name is 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene.

Molecular Properties

Compound Name3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene
PubChem CID165144688
Molecular FormulaC32H41Cl3FN3O
Molecular Weight609.06 g/mol
Exact Mass607.23
IUPAC Name3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene
SMILESC=CCc1c(C)cc(C)cc1F.CC.CNc1ccc(Cl)c(NC)c1.Cc1cc(N)cc(C2C(C=O)C2(Cl)Cl)c1
InChIInChI=1S/C11H11Cl2NO.C11H13F.C8H11ClN2.C2H6/c1-6-2-7(4-8(14)3-6)10-9(5-15)11(10,12)13;1-4-5-10-9(3)6-8(2)7-11(10)12;1-10-6-3-4-7(9)8(5-6)11-2;1-2/h2-5,9-10H,14H2,1H3;4,6-7H,1,5H2,2-3H3;3-5,10-11H,1-2H3;1-2H3
InChIKeyIEYHTRSOBXJRKQ-UHFFFAOYSA-N
XLogP9.28
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 59.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(1-Anilinoethenyl)-4-chloro-5-methylanilino]methyl]-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde
CID 156447806
1-N-[2-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethyl]-4-chloro-3-N-[1-(3-fluoro-5-methylphenyl)ethenyl]benzene-1,3-diamine
CID 165144635
2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane
CID 165144720
1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde
CID 130460378
3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane
CID 165144815
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene?
The IUPAC name of 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene (CID 165144688) is 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene.
What is the SMILES notation for 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene?
The canonical SMILES for 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene is C=CCc1c(C)cc(C)cc1F.CC.CNc1ccc(Cl)c(NC)c1.Cc1cc(N)cc(C2C(C=O)C2(Cl)Cl)c1.
What is the InChIKey of 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene?
The InChIKey is IEYHTRSOBXJRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO.C11H13F.C8H11ClN2.C2H6/c1-6-2-7(4-8(14)3-6)10-9(5-15)11(10,12)13;1-4-5-10-9(3)6-8(2)7-11(10)12;1-10-6-3-4-7(9)8(5-6)11-2;1-2/h2-5,9-10H,14H2,1H3;4,6-7H,1,5H2,2-3H3;3-5,10-11H,1-2H3;1-2H3.
What are the key properties of 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene?
3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene has a molecular weight of 609.06 g/mol, XLogP of 9.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene is sourced from PubChem (CID 165144688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).