1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol

C17H16F6N2O — CID 23004032

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol
SMILESOC(CN1CCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H16F6N2O/c18-16(19,20)12-5-3-4-10-11(13(26)9-25-6-1-2-7-25)8-14(17(21,22)23)24-15(10)12/h3-5,8,13,26H,1-2,6-7,9H2
InChIKeyXBEQHIRBMNOIDM-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.40
Rot. Bonds3

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol (PubChem CID 23004032) has the molecular formula C17H16F6N2O and a molecular weight of 378.32 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol
PubChem CID23004032
Molecular FormulaC17H16F6N2O
Molecular Weight378.32 g/mol
Exact Mass378.12
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol
SMILESOC(CN1CCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H16F6N2O/c18-16(19,20)12-5-3-4-10-11(13(26)9-25-6-1-2-7-25)8-14(17(21,22)23)24-15(10)12/h3-5,8,13,26H,1-2,6-7,9H2
InChIKeyXBEQHIRBMNOIDM-UHFFFAOYSA-N
XLogP4.40
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol (CID 23004032) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol is OC(CN1CCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol?
The InChIKey is XBEQHIRBMNOIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2O/c18-16(19,20)12-5-3-4-10-11(13(26)9-25-6-1-2-7-25)8-14(17(21,22)23)24-15(10)12/h3-5,8,13,26H,1-2,6-7,9H2.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol has a molecular weight of 378.32 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 23004032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).