1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one

C22H20F3NO2 — CID 25127469

IUPAC1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C22H20F3NO2/c1-2-4-20(27)15-7-9-18(10-8-15)26-14-19-11-12-21(28-19)16-5-3-6-17(13-16)22(23,24)25/h3,5-13,26H,2,4,14H2,1H3
InChIKeySNRLNNSLQJORAZ-UHFFFAOYSA-N
MW387.40 g/mol
LogP6.56
Rot. Bonds7

About 1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one

1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one (PubChem CID 25127469) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one
PubChem CID25127469
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C22H20F3NO2/c1-2-4-20(27)15-7-9-18(10-8-15)26-14-19-11-12-21(28-19)16-5-3-6-17(13-16)22(23,24)25/h3,5-13,26H,2,4,14H2,1H3
InChIKeySNRLNNSLQJORAZ-UHFFFAOYSA-N
XLogP6.56
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one?
The IUPAC name of 1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one (CID 25127469) is 1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one is CCCC(=O)c1ccc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of 1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one?
The InChIKey is SNRLNNSLQJORAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-2-4-20(27)15-7-9-18(10-8-15)26-14-19-11-12-21(28-19)16-5-3-6-17(13-16)22(23,24)25/h3,5-13,26H,2,4,14H2,1H3.
What are the key properties of 1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one?
1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one has a molecular weight of 387.40 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]phenyl]butan-1-one is sourced from PubChem (CID 25127469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).