3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide

C12H10F8N2O2 — CID 143472844

IUPAC3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide
SMILESNC(CC(=O)Nc1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C12H10F8N2O2/c13-5-1-6(22-9(23)4-8(21)11(16,17)18)3-7(2-5)24-12(19,20)10(14)15/h1-3,8,10H,4,21H2,(H,22,23)
InChIKeyKMGJQDVWDKPDSU-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.28
Rot. Bonds6

About 3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide

3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide (PubChem CID 143472844) has the molecular formula C12H10F8N2O2 and a molecular weight of 366.21 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide
PubChem CID143472844
Molecular FormulaC12H10F8N2O2
Molecular Weight366.21 g/mol
Exact Mass366.06
IUPAC Name3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide
SMILESNC(CC(=O)Nc1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C12H10F8N2O2/c13-5-1-6(22-9(23)4-8(21)11(16,17)18)3-7(2-5)24-12(19,20)10(14)15/h1-3,8,10H,4,21H2,(H,22,23)
InChIKeyKMGJQDVWDKPDSU-UHFFFAOYSA-N
XLogP3.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide
CID 89360076
3-amino-3-cyclopropyl-N-(3-fluoro-5-methoxyphenyl)propanamide
CID 113411988
N-(3,5-difluorophenyl)-3-methylbutanamide
CID 2987889
3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
CID 141172743
N-(3-fluoro-5-methoxyphenyl)-2-sulfanylacetamide
CID 130500039
1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59192723
3-amino-N-(3-bromo-5-methoxyphenyl)-4,4-dimethylpentanamide
CID 82868226
5-chloro-2-phenylpyridine;1-cyclopentyl-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]urea;ethane
CID 143473368
N-(3,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958059
N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-hydroxybutanamide
CID 59458403
(2R)-2-amino-N-(3-fluoro-5-methoxyphenyl)pentanamide
CID 113264156
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide?
The IUPAC name of 3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide (CID 143472844) is 3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide?
The canonical SMILES for 3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide is NC(CC(=O)Nc1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide?
The InChIKey is KMGJQDVWDKPDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F8N2O2/c13-5-1-6(22-9(23)4-8(21)11(16,17)18)3-7(2-5)24-12(19,20)10(14)15/h1-3,8,10H,4,21H2,(H,22,23).
What are the key properties of 3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide?
3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide has a molecular weight of 366.21 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide is sourced from PubChem (CID 143472844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).