4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one

C16H18F3NO2 — CID 10852655

IUPAC4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one
SMILESCCCCC1=C(NCc2cccc(C(F)(F)F)c2)COC1=O
InChIInChI=1S/C16H18F3NO2/c1-2-3-7-13-14(10-22-15(13)21)20-9-11-5-4-6-12(8-11)16(17,18)19/h4-6,8,20H,2-3,7,9-10H2,1H3
InChIKeySWLVVPPQRXFBSI-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.80
Rot. Bonds6

About 4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one

4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one (PubChem CID 10852655) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one.

Molecular Properties

Compound Name4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one
PubChem CID10852655
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one
SMILESCCCCC1=C(NCc2cccc(C(F)(F)F)c2)COC1=O
InChIInChI=1S/C16H18F3NO2/c1-2-3-7-13-14(10-22-15(13)21)20-9-11-5-4-6-12(8-11)16(17,18)19/h4-6,8,20H,2-3,7,9-10H2,1H3
InChIKeySWLVVPPQRXFBSI-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 16759679
Ethanol, 2-(alpha-methyl-m-trifluoromethylphenethylamino)-, 2-methyl-2-butenoate
CID 6435294
ethyl (Z)-3-(benzylamino)-4,4,4-trifluoro-2-methylbut-2-enoate
CID 10755698
(2R)-3-methyl-2-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]-2H-furan-5-one
CID 56833980
ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate
CID 13273326
4-(Benzylamino)-3-ethylfuran-2(5H)-one
CID 307966
Methyl 3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 17536678
ethyl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate
CID 12127785
(3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one
CID 102287564
ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate
CID 134870477
3-Benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977279
1-Cyclopentene-1-carboxylic acid, 2-[(phenylmethyl)amino]-, ethyl ester
CID 10988554

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one?
The IUPAC name of 4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one (CID 10852655) is 4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one.
What is the SMILES notation for 4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one?
The canonical SMILES for 4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one is CCCCC1=C(NCc2cccc(C(F)(F)F)c2)COC1=O.
What is the InChIKey of 4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one?
The InChIKey is SWLVVPPQRXFBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-2-3-7-13-14(10-22-15(13)21)20-9-11-5-4-6-12(8-11)16(17,18)19/h4-6,8,20H,2-3,7,9-10H2,1H3.
What are the key properties of 4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one?
4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one has a molecular weight of 313.32 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one is sourced from PubChem (CID 10852655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).