5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile

C10H11F3N2S — CID 104854668

IUPAC5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile
SMILESCC(CC(F)(F)F)NCc1cc(C#N)cs1
InChIInChI=1S/C10H11F3N2S/c1-7(3-10(11,12)13)15-5-9-2-8(4-14)6-16-9/h2,6-7,15H,3,5H2,1H3
InChIKeyWCXRKOLITLJKCQ-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.05
Rot. Bonds4

About 5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile

5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile (PubChem CID 104854668) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile
PubChem CID104854668
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile
SMILESCC(CC(F)(F)F)NCc1cc(C#N)cs1
InChIInChI=1S/C10H11F3N2S/c1-7(3-10(11,12)13)15-5-9-2-8(4-14)6-16-9/h2,6-7,15H,3,5H2,1H3
InChIKeyWCXRKOLITLJKCQ-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile (CID 104854668) is 5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile is CC(CC(F)(F)F)NCc1cc(C#N)cs1.
What is the InChIKey of 5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is WCXRKOLITLJKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c1-7(3-10(11,12)13)15-5-9-2-8(4-14)6-16-9/h2,6-7,15H,3,5H2,1H3.
What are the key properties of 5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile?
5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 248.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4,4-trifluorobutan-2-ylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 104854668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).