(2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide

C14H18F4N2O2 — CID 118661024

IUPAC(2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide
SMILESCC(C)[C@@H](N)C(=O)NCCOc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H18F4N2O2/c1-8(2)12(19)13(21)20-3-4-22-11-6-9(14(16,17)18)5-10(15)7-11/h5-8,12H,3-4,19H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyIDQOEYRLNMAXAC-GFCCVEGCSA-N
MW322.30 g/mol
LogP2.32
Rot. Bonds6

About (2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide

(2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide (PubChem CID 118661024) has the molecular formula C14H18F4N2O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is (2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide
PubChem CID118661024
Molecular FormulaC14H18F4N2O2
Molecular Weight322.30 g/mol
Exact Mass322.13
IUPAC Name(2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide
SMILESCC(C)[C@@H](N)C(=O)NCCOc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H18F4N2O2/c1-8(2)12(19)13(21)20-3-4-22-11-6-9(14(16,17)18)5-10(15)7-11/h5-8,12H,3-4,19H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyIDQOEYRLNMAXAC-GFCCVEGCSA-N
XLogP2.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(3-fluorophenoxy)ethyl]-3-methylbutanamide
CID 110481408
2-amino-3-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119736730
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119736716
(2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide
CID 118661186
N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-methylpentanamide
CID 123476859
(2S)-2-amino-N-[2-(3-fluorophenoxy)ethyl]-3-methylpentanamide
CID 110482529
(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride
CID 119304985
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 82679348
3-amino-2-methyl-3-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119736709
1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 162393577

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide?
The IUPAC name of (2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide (CID 118661024) is (2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide is CC(C)[C@@H](N)C(=O)NCCOc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide?
The InChIKey is IDQOEYRLNMAXAC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18F4N2O2/c1-8(2)12(19)13(21)20-3-4-22-11-6-9(14(16,17)18)5-10(15)7-11/h5-8,12H,3-4,19H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide?
(2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide has a molecular weight of 322.30 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide is sourced from PubChem (CID 118661024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).