4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide

C16H20F3NO2S — CID 90604934

IUPAC4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C16H20F3NO2S/c17-16(18,19)7-6-14(21)20-12-15(8-10-22-11-9-15)23-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,20,21)
InChIKeyHYKLHJURAKJXDU-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.79
Rot. Bonds6

About 4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide

4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide (PubChem CID 90604934) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
PubChem CID90604934
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C16H20F3NO2S/c17-16(18,19)7-6-14(21)20-12-15(8-10-22-11-9-15)23-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,20,21)
InChIKeyHYKLHJURAKJXDU-UHFFFAOYSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 72717046
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592
1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717034
N-[(4-phenylsulfanyloxan-4-yl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 90604873
2-naphthalen-2-yloxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]acetamide
CID 90523286
1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604925
4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid
CID 115438425
N'-(4-acetamidophenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604856
1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717033

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide (CID 90604934) is 4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide is O=C(CCC(F)(F)F)NCC1(Sc2ccccc2)CCOCC1.
What is the InChIKey of 4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide?
The InChIKey is HYKLHJURAKJXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c17-16(18,19)7-6-14(21)20-12-15(8-10-22-11-9-15)23-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,20,21).
What are the key properties of 4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide?
4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide has a molecular weight of 347.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide is sourced from PubChem (CID 90604934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).