N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide

C15H19FN2O2 — CID 95334812

IUPACN-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide
SMILESC[C@H](CC#N)N(C)C(=O)CCCOc1cccc(F)c1
InChIInChI=1S/C15H19FN2O2/c1-12(8-9-17)18(2)15(19)7-4-10-20-14-6-3-5-13(16)11-14/h3,5-6,11-12H,4,7-8,10H2,1-2H3/t12-/m1/s1
InChIKeyYBOZXAXJRFABIW-GFCCVEGCSA-N
MW278.33 g/mol
LogP2.75
Rot. Bonds7

About N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide

N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide (PubChem CID 95334812) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide
PubChem CID95334812
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC NameN-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide
SMILESC[C@H](CC#N)N(C)C(=O)CCCOc1cccc(F)c1
InChIInChI=1S/C15H19FN2O2/c1-12(8-9-17)18(2)15(19)7-4-10-20-14-6-3-5-13(16)11-14/h3,5-6,11-12H,4,7-8,10H2,1-2H3/t12-/m1/s1
InChIKeyYBOZXAXJRFABIW-GFCCVEGCSA-N
XLogP2.75
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-4-(3-fluorophenoxy)-N-methylbutanamide
CID 55940363
6-(3-fluorophenoxy)hexan-3-one
CID 106801939
3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid
CID 161047261
4-chloro-N-[2-(3-fluorophenoxy)ethyl]-N-methylbutanamide
CID 63307611
N-(1-aminopropan-2-yl)-4-(4-fluorophenoxy)-N-methylbutanamide
CID 119582440
N-(1-aminopropan-2-yl)-N-methyl-4-phenoxybutanamide
CID 119581308
4-(3-fluorophenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide
CID 119553657
methyl 3-(3-fluorophenoxy)propanoate
CID 28889468
6-(3-fluorophenoxy)hexan-3-ol
CID 106802653
4-(3-fluorophenoxy)-N-(1-hydroxypropan-2-yl)butanamide
CID 110901665
4-(3-fluorophenoxy)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55929431
N-(1-cyanopropan-2-yl)-N-methyldodecanamide
CID 63296980

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide?
The IUPAC name of N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide (CID 95334812) is N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide.
What is the SMILES notation for N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide?
The canonical SMILES for N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide is C[C@H](CC#N)N(C)C(=O)CCCOc1cccc(F)c1.
What is the InChIKey of N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide?
The InChIKey is YBOZXAXJRFABIW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-12(8-9-17)18(2)15(19)7-4-10-20-14-6-3-5-13(16)11-14/h3,5-6,11-12H,4,7-8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide?
N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide has a molecular weight of 278.33 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide is sourced from PubChem (CID 95334812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).