4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine

C9H12F3N3S — CID 62269444

IUPAC4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine
SMILESCc1ccnc(SC(CCN)C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-6-3-5-14-8(15-6)16-7(2-4-13)9(10,11)12/h3,5,7H,2,4,13H2,1H3
InChIKeyGVBCYQDPPVFQDB-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.16
Rot. Bonds4

About 4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine

4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine (PubChem CID 62269444) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine
PubChem CID62269444
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine
SMILESCc1ccnc(SC(CCN)C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-6-3-5-14-8(15-6)16-7(2-4-13)9(10,11)12/h3,5,7H,2,4,13H2,1H3
InChIKeyGVBCYQDPPVFQDB-UHFFFAOYSA-N
XLogP2.16
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine (CID 62269444) is 4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine is Cc1ccnc(SC(CCN)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine?
The InChIKey is GVBCYQDPPVFQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-6-3-5-14-8(15-6)16-7(2-4-13)9(10,11)12/h3,5,7H,2,4,13H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine?
4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine has a molecular weight of 251.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 62269444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).