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

C27H27Cl3FN3 — CID 165144635

IUPAC1-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
SMILESC=C(Nc1cc(NCCC2C(c3cc(C)cc(N)c3)C2(Cl)Cl)ccc1Cl)c1cc(C)cc(F)c1
InChIInChI=1S/C27H27Cl3FN3/c1-15-8-18(12-20(31)10-15)17(3)34-25-14-22(4-5-24(25)28)33-7-6-23-26(27(23,29)30)19-9-16(2)11-21(32)13-19/h4-5,8-14,23,26,33-34H,3,6-7,32H2,1-2H3
InChIKeyRIRSTDAXHWBUDT-UHFFFAOYSA-N
MW518.89 g/mol
LogP8.15
Rot. Bonds8

About 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

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 (PubChem CID 165144635) has the molecular formula C27H27Cl3FN3 and a molecular weight of 518.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID165144635
Molecular FormulaC27H27Cl3FN3
Molecular Weight518.89 g/mol
Exact Mass517.13
IUPAC Name1-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
SMILESC=C(Nc1cc(NCCC2C(c3cc(C)cc(N)c3)C2(Cl)Cl)ccc1Cl)c1cc(C)cc(F)c1
InChIInChI=1S/C27H27Cl3FN3/c1-15-8-18(12-20(31)10-15)17(3)34-25-14-22(4-5-24(25)28)33-7-6-23-26(27(23,29)30)19-9-16(2)11-21(32)13-19/h4-5,8-14,23,26,33-34H,3,6-7,32H2,1-2H3
InChIKeyRIRSTDAXHWBUDT-UHFFFAOYSA-N
XLogP8.15
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.89
LogP ≤ 58.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Nc1cc(NCCC2C(c3cc(C)cc(N)c3)C2(Cl)Cl)ccc1Cl)c1cc(C)cc(F)c1.
What is the InChIKey of 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?
The InChIKey is RIRSTDAXHWBUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3FN3/c1-15-8-18(12-20(31)10-15)17(3)34-25-14-22(4-5-24(25)28)33-7-6-23-26(27(23,29)30)19-9-16(2)11-21(32)13-19/h4-5,8-14,23,26,33-34H,3,6-7,32H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 518.89 g/mol, XLogP of 8.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165144635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).