[4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol

C12H14F3NOS — CID 61046755

IUPAC[4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol
SMILESOCC1(NCC(F)(F)F)CCSc2ccccc21
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)7-16-11(8-17)5-6-18-10-4-2-1-3-9(10)11/h1-4,16-17H,5-8H2
InChIKeyBMMNOCXGVFTCBP-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.52
Rot. Bonds3

About [4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol

[4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol (PubChem CID 61046755) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol
PubChem CID61046755
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name[4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol
SMILESOCC1(NCC(F)(F)F)CCSc2ccccc21
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)7-16-11(8-17)5-6-18-10-4-2-1-3-9(10)11/h1-4,16-17H,5-8H2
InChIKeyBMMNOCXGVFTCBP-UHFFFAOYSA-N
XLogP2.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol?
The IUPAC name of [4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol (CID 61046755) is [4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol.
What is the SMILES notation for [4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol?
The canonical SMILES for [4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol is OCC1(NCC(F)(F)F)CCSc2ccccc21.
What is the InChIKey of [4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol?
The InChIKey is BMMNOCXGVFTCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)7-16-11(8-17)5-6-18-10-4-2-1-3-9(10)11/h1-4,16-17H,5-8H2.
What are the key properties of [4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol?
[4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol has a molecular weight of 277.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromen-4-yl]methanol is sourced from PubChem (CID 61046755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).