1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one

C18H12ClF6NO — CID 91806273

IUPAC1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc(-c2c(Cl)cccc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF6NO/c19-14-4-1-3-13(18(23,24)25)16(14)10-7-11(17(20,21)22)9-12(8-10)26-6-2-5-15(26)27/h1,3-4,7-9H,2,5-6H2
InChIKeyJFUMPVNRTULFFI-UHFFFAOYSA-N
MW407.74 g/mol
LogP6.17
Rot. Bonds2

About 1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one

1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 91806273) has the molecular formula C18H12ClF6NO and a molecular weight of 407.74 g/mol. Its IUPAC name is 1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID91806273
Molecular FormulaC18H12ClF6NO
Molecular Weight407.74 g/mol
Exact Mass407.05
IUPAC Name1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc(-c2c(Cl)cccc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF6NO/c19-14-4-1-3-13(18(23,24)25)16(14)10-7-11(17(20,21)22)9-12(8-10)26-6-2-5-15(26)27/h1,3-4,7-9H,2,5-6H2
InChIKeyJFUMPVNRTULFFI-UHFFFAOYSA-N
XLogP6.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.74
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one
CID 176828028
1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
CID 176828115
1-[2-chloro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609152
1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 176828076
1-[3-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 172517299
1,2,3-trichloro-5-[2-chloro-6-(trifluoromethyl)phenyl]benzene
CID 134622946
1-[4-(trifluoromethyl)phenyl]azepan-2-one
CID 154102957
1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
1-[3-(2-oxopyrrolidin-1-yl)-5-(4-pyridin-4-ylphenyl)phenyl]pyrrolidin-2-one
CID 172517099
1-[4-(3-methylphenyl)phenyl]piperidin-2-one
CID 156557854
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 91806273) is 1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1CCCN1c1cc(-c2c(Cl)cccc2C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is JFUMPVNRTULFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF6NO/c19-14-4-1-3-13(18(23,24)25)16(14)10-7-11(17(20,21)22)9-12(8-10)26-6-2-5-15(26)27/h1,3-4,7-9H,2,5-6H2.
What are the key properties of 1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 407.74 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 91806273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).