1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine

C28H20ClF9N4 — CID 170750405

IUPAC1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine
SMILESC=C(Nc1cc(/C(=N/C)C(F)C(F)(F)F)c(N)c2c1C(c1cc(F)ccc1Cl)NC2=C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H20ClF9N4/c1-11(13-6-14(27(33,34)35)8-16(31)7-13)41-20-10-18(25(40-3)26(32)28(36,37)38)23(39)21-12(2)42-24(22(20)21)17-9-15(30)4-5-19(17)29/h4-10,24,26,41-42H,1-2,39H2,3H3/b40-25-
InChIKeyGGBAXNJGNOUBKB-QNHWSJEBSA-N
MW618.93 g/mol
LogP8.28
Rot. Bonds6

About 1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine

1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine (PubChem CID 170750405) has the molecular formula C28H20ClF9N4 and a molecular weight of 618.93 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine
PubChem CID170750405
Molecular FormulaC28H20ClF9N4
Molecular Weight618.93 g/mol
Exact Mass618.12
IUPAC Name1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine
SMILESC=C(Nc1cc(/C(=N/C)C(F)C(F)(F)F)c(N)c2c1C(c1cc(F)ccc1Cl)NC2=C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H20ClF9N4/c1-11(13-6-14(27(33,34)35)8-16(31)7-13)41-20-10-18(25(40-3)26(32)28(36,37)38)23(39)21-12(2)42-24(22(20)21)17-9-15(30)4-5-19(17)29/h4-10,24,26,41-42H,1-2,39H2,3H3/b40-25-
InChIKeyGGBAXNJGNOUBKB-QNHWSJEBSA-N
XLogP8.28
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.93
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine (CID 170750405) is 1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine is C=C(Nc1cc(/C(=N/C)C(F)C(F)(F)F)c(N)c2c1C(c1cc(F)ccc1Cl)NC2=C)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine?
The InChIKey is GGBAXNJGNOUBKB-QNHWSJEBSA-N. The full InChI is InChI=1S/C28H20ClF9N4/c1-11(13-6-14(27(33,34)35)8-16(31)7-13)41-20-10-18(25(40-3)26(32)28(36,37)38)23(39)21-12(2)42-24(22(20)21)17-9-15(30)4-5-19(17)29/h4-10,24,26,41-42H,1-2,39H2,3H3/b40-25-.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine?
1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine has a molecular weight of 618.93 g/mol, XLogP of 8.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine is sourced from PubChem (CID 170750405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).