4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine

C14H20F3N3OS — CID 136574645

IUPAC4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine
SMILESFC(F)(F)C(CCSc1nccn1C1CC1)N1CCOCC1
InChIInChI=1S/C14H20F3N3OS/c15-14(16,17)12(19-6-8-21-9-7-19)3-10-22-13-18-4-5-20(13)11-1-2-11/h4-5,11-12H,1-3,6-10H2
InChIKeyTYSNBCBLGVHBTQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.96
Rot. Bonds6

About 4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine

4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine (PubChem CID 136574645) has the molecular formula C14H20F3N3OS and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine
PubChem CID136574645
Molecular FormulaC14H20F3N3OS
Molecular Weight335.40 g/mol
Exact Mass335.13
IUPAC Name4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine
SMILESFC(F)(F)C(CCSc1nccn1C1CC1)N1CCOCC1
InChIInChI=1S/C14H20F3N3OS/c15-14(16,17)12(19-6-8-21-9-7-19)3-10-22-13-18-4-5-20(13)11-1-2-11/h4-5,11-12H,1-3,6-10H2
InChIKeyTYSNBCBLGVHBTQ-UHFFFAOYSA-N
XLogP2.96
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine?
The IUPAC name of 4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine (CID 136574645) is 4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine.
What is the SMILES notation for 4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine?
The canonical SMILES for 4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine is FC(F)(F)C(CCSc1nccn1C1CC1)N1CCOCC1.
What is the InChIKey of 4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine?
The InChIKey is TYSNBCBLGVHBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3OS/c15-14(16,17)12(19-6-8-21-9-7-19)3-10-22-13-18-4-5-20(13)11-1-2-11/h4-5,11-12H,1-3,6-10H2.
What are the key properties of 4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine?
4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine has a molecular weight of 335.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-cyclopropylimidazol-2-yl)sulfanyl-1,1,1-trifluorobutan-2-yl]morpholine is sourced from PubChem (CID 136574645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).