4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide

C16H22F3NO3 — CID 94363723

IUPAC4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
SMILESC[C@@H](COCC(F)(F)F)NC(=O)CCCOCc1ccccc1
InChIInChI=1S/C16H22F3NO3/c1-13(10-23-12-16(17,18)19)20-15(21)8-5-9-22-11-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyDZOQATAWZZXXLB-ZDUSSCGKSA-N
MW333.35 g/mol
LogP3.07
Rot. Bonds10

About 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide

4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide (PubChem CID 94363723) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
PubChem CID94363723
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
SMILESC[C@@H](COCC(F)(F)F)NC(=O)CCCOCc1ccccc1
InChIInChI=1S/C16H22F3NO3/c1-13(10-23-12-16(17,18)19)20-15(21)8-5-9-22-11-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyDZOQATAWZZXXLB-ZDUSSCGKSA-N
XLogP3.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenylmethoxy-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
CID 49387025
4-phenylmethoxy-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
CID 94363724
4-(methylamino)-N-(1-phenylmethoxypropan-2-yl)butanamide
CID 119804040
(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
CID 119360898
2-amino-N-(1-phenylmethoxypropan-2-yl)acetamide
CID 119335277
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
2-(methylamino)-N-(1-phenylmethoxypropan-2-yl)acetamide;hydrochloride
CID 119804051
3-[4-(2-phenylethoxy)butanoylamino]butanoic acid
CID 119220650
benzyl N-[1-(2-phenylmethoxyethoxy)propan-2-yl]carbamate
CID 146517395
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122
N-benzyl-4-phenylmethoxybutanamide
CID 15396752

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide?
The IUPAC name of 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide (CID 94363723) is 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide.
What is the SMILES notation for 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide?
The canonical SMILES for 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide is C[C@@H](COCC(F)(F)F)NC(=O)CCCOCc1ccccc1.
What is the InChIKey of 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide?
The InChIKey is DZOQATAWZZXXLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-13(10-23-12-16(17,18)19)20-15(21)8-5-9-22-11-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide?
4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide has a molecular weight of 333.35 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide is sourced from PubChem (CID 94363723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).