(3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide

C15H22FNO2 — CID 97158944

IUPAC(3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide
SMILESCCOCCN(C)C(=O)C[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO2/c1-4-19-10-9-17(3)15(18)11-12(2)13-5-7-14(16)8-6-13/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1
InChIKeyZDKKVXAODKAODO-LBPRGKRZSA-N
MW267.34 g/mol
LogP2.81
Rot. Bonds7

About (3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide

(3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide (PubChem CID 97158944) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is (3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide.

Molecular Properties

Compound Name(3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide
PubChem CID97158944
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name(3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide
SMILESCCOCCN(C)C(=O)C[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO2/c1-4-19-10-9-17(3)15(18)11-12(2)13-5-7-14(16)8-6-13/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1
InChIKeyZDKKVXAODKAODO-LBPRGKRZSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide?
The IUPAC name of (3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide (CID 97158944) is (3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide.
What is the SMILES notation for (3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide?
The canonical SMILES for (3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide is CCOCCN(C)C(=O)C[C@H](C)c1ccc(F)cc1.
What is the InChIKey of (3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide?
The InChIKey is ZDKKVXAODKAODO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-4-19-10-9-17(3)15(18)11-12(2)13-5-7-14(16)8-6-13/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide?
(3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide has a molecular weight of 267.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethoxyethyl)-3-(4-fluorophenyl)-N-methylbutanamide is sourced from PubChem (CID 97158944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).