5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile

C18H10Cl2F4N2 — CID 45257889

IUPAC5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C18H10Cl2F4N2/c19-13-4-12(5-14(20)6-13)17(18(22,23)24)7-16(26-9-17)10-1-2-15(21)11(3-10)8-25/h1-6H,7,9H2
InChIKeySFEBSTMOFGAJGH-UHFFFAOYSA-N
MW401.19 g/mol
LogP5.70
Rot. Bonds2

About 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile

5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile (PubChem CID 45257889) has the molecular formula C18H10Cl2F4N2 and a molecular weight of 401.19 g/mol. Its IUPAC name is 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
PubChem CID45257889
Molecular FormulaC18H10Cl2F4N2
Molecular Weight401.19 g/mol
Exact Mass400.02
IUPAC Name5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C18H10Cl2F4N2/c19-13-4-12(5-14(20)6-13)17(18(22,23)24)7-16(26-9-17)10-1-2-15(21)11(3-10)8-25/h1-6H,7,9H2
InChIKeySFEBSTMOFGAJGH-UHFFFAOYSA-N
XLogP5.70
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.19
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-Chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
CID 56643741
[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine
CID 58092100
4-[3-(3,4,5-Trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-(trifluoromethyl)benzonitrile
CID 58270965
2-Methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 58270975
2-(Aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 66819827
3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile
CID 68652583
5-(3-Chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 86715970
5-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
CID 87090943
2-Fluoro-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 87090964
5-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile
CID 117691915
5-[4-(1-Chloro-3-fluoroazetidin-3-yl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 118047925
4-[3-(2-Fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile
CID 123394891

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile (CID 45257889) is 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile is N#Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
The InChIKey is SFEBSTMOFGAJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F4N2/c19-13-4-12(5-14(20)6-13)17(18(22,23)24)7-16(26-9-17)10-1-2-15(21)11(3-10)8-25/h1-6H,7,9H2.
What are the key properties of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile has a molecular weight of 401.19 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 45257889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).