5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole

C17H10Cl3F4N — CID 86715970

IUPAC5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C17H10Cl3F4N/c18-11-4-10(5-12(19)6-11)16(17(22,23)24)7-15(25-8-16)9-1-2-14(21)13(20)3-9/h1-6H,7-8H2
InChIKeyXNJJYROAFDDCIZ-UHFFFAOYSA-N
MW410.63 g/mol
LogP6.48
Rot. Bonds2

About 5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole

5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (PubChem CID 86715970) has the molecular formula C17H10Cl3F4N and a molecular weight of 410.63 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
PubChem CID86715970
Molecular FormulaC17H10Cl3F4N
Molecular Weight410.63 g/mol
Exact Mass408.98
IUPAC Name5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C17H10Cl3F4N/c18-11-4-10(5-12(19)6-11)16(17(22,23)24)7-15(25-8-16)9-1-2-14(21)13(20)3-9/h1-6H,7-8H2
InChIKeyXNJJYROAFDDCIZ-UHFFFAOYSA-N
XLogP6.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 45257781
5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-fluorobenzonitrile
CID 45257889
5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 54589407
5-[4-Chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
CID 56643741
(3R)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 58077609
(3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 58077615
[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine
CID 58092100
5-(2,6-dichlorophenyl)-2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58915262
5-(3-chlorophenyl)-2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58915324
5-(2,5-dichlorophenyl)-2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58915352
1-(2,6-dichloro-4-phenylphenyl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-imine
CID 59157336
2-(4-bromophenyl)-4-(3,5-dichlorophenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrole
CID 86648072

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (CID 86715970) is 5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is Fc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The InChIKey is XNJJYROAFDDCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3F4N/c18-11-4-10(5-12(19)6-11)16(17(22,23)24)7-15(25-8-16)9-1-2-14(21)13(20)3-9/h1-6H,7-8H2.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole has a molecular weight of 410.63 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 86715970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).