1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one

C20H24Cl2F3NO — CID 163775683

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one
SMILESO=C(CCCC1CCCC1N1CCCC1)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H24Cl2F3NO/c21-15-11-14(20(23,24)25)12-16(22)19(15)18(27)8-4-6-13-5-3-7-17(13)26-9-1-2-10-26/h11-13,17H,1-10H2
InChIKeyMKFWFSOYHKWROW-UHFFFAOYSA-N
MW422.32 g/mol
LogP6.63
Rot. Bonds6

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one (PubChem CID 163775683) has the molecular formula C20H24Cl2F3NO and a molecular weight of 422.32 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one
PubChem CID163775683
Molecular FormulaC20H24Cl2F3NO
Molecular Weight422.32 g/mol
Exact Mass421.12
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one
SMILESO=C(CCCC1CCCC1N1CCCC1)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H24Cl2F3NO/c21-15-11-14(20(23,24)25)12-16(22)19(15)18(27)8-4-6-13-5-3-7-17(13)26-9-1-2-10-26/h11-13,17H,1-10H2
InChIKeyMKFWFSOYHKWROW-UHFFFAOYSA-N
XLogP6.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one (CID 163775683) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one is O=C(CCCC1CCCC1N1CCCC1)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one?
The InChIKey is MKFWFSOYHKWROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2F3NO/c21-15-11-14(20(23,24)25)12-16(22)19(15)18(27)8-4-6-13-5-3-7-17(13)26-9-1-2-10-26/h11-13,17H,1-10H2.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one has a molecular weight of 422.32 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one is sourced from PubChem (CID 163775683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).