2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide

C13H14F4N2OS — CID 79791424

IUPAC2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide
SMILESCC(N)(C(=O)NC1CCSc2ccc(F)cc21)C(F)(F)F
InChIInChI=1S/C13H14F4N2OS/c1-12(18,13(15,16)17)11(20)19-9-4-5-21-10-3-2-7(14)6-8(9)10/h2-3,6,9H,4-5,18H2,1H3,(H,19,20)
InChIKeyGFFAXOBRVIZUCQ-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.76
Rot. Bonds2

About 2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide

2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide (PubChem CID 79791424) has the molecular formula C13H14F4N2OS and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide
PubChem CID79791424
Molecular FormulaC13H14F4N2OS
Molecular Weight322.33 g/mol
Exact Mass322.08
IUPAC Name2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide
SMILESCC(N)(C(=O)NC1CCSc2ccc(F)cc21)C(F)(F)F
InChIInChI=1S/C13H14F4N2OS/c1-12(18,13(15,16)17)11(20)19-9-4-5-21-10-3-2-7(14)6-8(9)10/h2-3,6,9H,4-5,18H2,1H3,(H,19,20)
InChIKeyGFFAXOBRVIZUCQ-UHFFFAOYSA-N
XLogP2.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 103732268
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 103928686
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
CID 119695826
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
1-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)cyclobutane-1-carboxamide
CID 81179375
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride
CID 119274645
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide?
The IUPAC name of 2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide (CID 79791424) is 2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide?
The canonical SMILES for 2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide is CC(N)(C(=O)NC1CCSc2ccc(F)cc21)C(F)(F)F.
What is the InChIKey of 2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide?
The InChIKey is GFFAXOBRVIZUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2OS/c1-12(18,13(15,16)17)11(20)19-9-4-5-21-10-3-2-7(14)6-8(9)10/h2-3,6,9H,4-5,18H2,1H3,(H,19,20).
What are the key properties of 2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide?
2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide has a molecular weight of 322.33 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide is sourced from PubChem (CID 79791424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).