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

C19H15F9N2O2 — CID 89360076

IUPAC3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide
SMILESNC(CC(=O)N[C@H](c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H15F9N2O2/c20-11-3-1-9(2-4-11)16(30-15(31)8-14(29)18(24,25)26)10-5-12(21)7-13(6-10)32-19(27,28)17(22)23/h1-7,14,16-17H,8,29H2,(H,30,31)/t14?,16-/m1/s1
InChIKeyKRIQWTWNHVJYBB-BZSJEYESSA-N
MW474.32 g/mol
LogP4.69
Rot. Bonds8

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

3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide (PubChem CID 89360076) has the molecular formula C19H15F9N2O2 and a molecular weight of 474.32 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide
PubChem CID89360076
Molecular FormulaC19H15F9N2O2
Molecular Weight474.32 g/mol
Exact Mass474.10
IUPAC Name3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide
SMILESNC(CC(=O)N[C@H](c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H15F9N2O2/c20-11-3-1-9(2-4-11)16(30-15(31)8-14(29)18(24,25)26)10-5-12(21)7-13(6-10)32-19(27,28)17(22)23/h1-7,14,16-17H,8,29H2,(H,30,31)/t14?,16-/m1/s1
InChIKeyKRIQWTWNHVJYBB-BZSJEYESSA-N
XLogP4.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 54.69
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-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide
CID 143472844
N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 143472922
1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143471848
4-fluoro-N-[(R)-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)benzamide;toluene
CID 143471609
[4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol
CID 89296701
N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide
CID 143471951
N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene
CID 143472117
4-amino-N-[(4-fluorophenyl)-phenylmethyl]-3-methoxybutanamide;hydrochloride
CID 120588465
methyl (2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 171228282
1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane
CID 159936262
(4-fluoro-3-methoxyphenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol
CID 59458706
N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-hydroxybutanamide
CID 59458403

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide?
The IUPAC name of 3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide (CID 89360076) is 3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide?
The canonical SMILES for 3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide is NC(CC(=O)N[C@H](c1ccc(F)cc1)c1cc(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-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide?
The InChIKey is KRIQWTWNHVJYBB-BZSJEYESSA-N. The full InChI is InChI=1S/C19H15F9N2O2/c20-11-3-1-9(2-4-11)16(30-15(31)8-14(29)18(24,25)26)10-5-12(21)7-13(6-10)32-19(27,28)17(22)23/h1-7,14,16-17H,8,29H2,(H,30,31)/t14?,16-/m1/s1.
What are the key properties of 3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide?
3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide has a molecular weight of 474.32 g/mol, XLogP of 4.69, 8 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-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide is sourced from PubChem (CID 89360076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).