3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene

C16H12ClF3S — CID 90287123

IUPAC3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene
SMILESCC(C)c1sc(C#CCc2cc(F)c(F)c(F)c2)cc1Cl
InChIInChI=1S/C16H12ClF3S/c1-9(2)16-12(17)8-11(21-16)5-3-4-10-6-13(18)15(20)14(19)7-10/h6-9H,4H2,1-2H3
InChIKeyITOJLZFYXGYWGR-UHFFFAOYSA-N
MW328.79 g/mol
LogP5.54
Rot. Bonds2

About 3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene

3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene (PubChem CID 90287123) has the molecular formula C16H12ClF3S and a molecular weight of 328.79 g/mol. Its IUPAC name is 3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene.

Molecular Properties

Compound Name3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene
PubChem CID90287123
Molecular FormulaC16H12ClF3S
Molecular Weight328.79 g/mol
Exact Mass328.03
IUPAC Name3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene
SMILESCC(C)c1sc(C#CCc2cc(F)c(F)c(F)c2)cc1Cl
InChIInChI=1S/C16H12ClF3S/c1-9(2)16-12(17)8-11(21-16)5-3-4-10-6-13(18)15(20)14(19)7-10/h6-9H,4H2,1-2H3
InChIKeyITOJLZFYXGYWGR-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.79
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene?
The IUPAC name of 3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene (CID 90287123) is 3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene.
What is the SMILES notation for 3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene?
The canonical SMILES for 3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene is CC(C)c1sc(C#CCc2cc(F)c(F)c(F)c2)cc1Cl.
What is the InChIKey of 3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene?
The InChIKey is ITOJLZFYXGYWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3S/c1-9(2)16-12(17)8-11(21-16)5-3-4-10-6-13(18)15(20)14(19)7-10/h6-9H,4H2,1-2H3.
What are the key properties of 3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene?
3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene has a molecular weight of 328.79 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-propan-2-yl-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophene is sourced from PubChem (CID 90287123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).