N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C22H21ClF3N3 — CID 154733037

IUPACN-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H21ClF3N3/c1-29(2)12-11-27-21-14-18(28-20-10-8-17(23)13-19(20)21)9-5-15-3-6-16(7-4-15)22(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,27,28)/b9-5+
InChIKeyAOIUKRJIEYZLAU-WEVVVXLNSA-N
MW419.88 g/mol
LogP6.05
Rot. Bonds6

About N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 154733037) has the molecular formula C22H21ClF3N3 and a molecular weight of 419.88 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID154733037
Molecular FormulaC22H21ClF3N3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC NameN-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H21ClF3N3/c1-29(2)12-11-27-21-14-18(28-20-10-8-17(23)13-19(20)21)9-5-15-3-6-16(7-4-15)22(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,27,28)/b9-5+
InChIKeyAOIUKRJIEYZLAU-WEVVVXLNSA-N
XLogP6.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 154733037) is N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is AOIUKRJIEYZLAU-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H21ClF3N3/c1-29(2)12-11-27-21-14-18(28-20-10-8-17(23)13-19(20)21)9-5-15-3-6-16(7-4-15)22(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,27,28)/b9-5+.
What are the key properties of N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 419.88 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 154733037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).