1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine

C11H17F3N2O — CID 66399288

IUPAC1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(CCOC(F)(F)F)c1
InChIInChI=1S/C11H17F3N2O/c1-2-10(15)7-9-3-4-16(8-9)5-6-17-11(12,13)14/h3-4,8,10H,2,5-7,15H2,1H3
InChIKeyCSQPWPXNDYJRJL-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.30
Rot. Bonds6

About 1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine

1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine (PubChem CID 66399288) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine
PubChem CID66399288
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(CCOC(F)(F)F)c1
InChIInChI=1S/C11H17F3N2O/c1-2-10(15)7-9-3-4-16(8-9)5-6-17-11(12,13)14/h3-4,8,10H,2,5-7,15H2,1H3
InChIKeyCSQPWPXNDYJRJL-UHFFFAOYSA-N
XLogP2.30
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine?
The IUPAC name of 1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine (CID 66399288) is 1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine?
The canonical SMILES for 1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine is CCC(N)Cc1ccn(CCOC(F)(F)F)c1.
What is the InChIKey of 1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine?
The InChIKey is CSQPWPXNDYJRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-2-10(15)7-9-3-4-16(8-9)5-6-17-11(12,13)14/h3-4,8,10H,2,5-7,15H2,1H3.
What are the key properties of 1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine?
1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine has a molecular weight of 250.26 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-2-amine is sourced from PubChem (CID 66399288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).