N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide

C17H24F3NO2 — CID 134951266

IUPACN-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide
SMILESCO[C@H](NC(=O)C(C)(C)C)c1ccccc1CCCC(F)(F)F
InChIInChI=1S/C17H24F3NO2/c1-16(2,3)15(22)21-14(23-4)13-10-6-5-8-12(13)9-7-11-17(18,19)20/h5-6,8,10,14H,7,9,11H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyIYBFVSGKMVXVGP-AWEZNQCLSA-N
MW331.38 g/mol
LogP4.38
Rot. Bonds6

About N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide

N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 134951266) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID134951266
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC NameN-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide
SMILESCO[C@H](NC(=O)C(C)(C)C)c1ccccc1CCCC(F)(F)F
InChIInChI=1S/C17H24F3NO2/c1-16(2,3)15(22)21-14(23-4)13-10-6-5-8-12(13)9-7-11-17(18,19)20/h5-6,8,10,14H,7,9,11H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyIYBFVSGKMVXVGP-AWEZNQCLSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]propanamide
CID 51077616
3,3,3-trifluoro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]propanamide
CID 51082979
[2-[2-[(2,2-Dimethylpropanoylamino)methyl]phenyl]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 101504517
N-{[2-(Methoxymethyl)phenyl]methyl}acetamide
CID 20071097
N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide
CID 101876210
N-[3,3,3-trifluoro-1-methoxy-1-(3-methylphenyl)propyl]acetamide
CID 134838437
N-(3,3,3-trifluoro-1-methoxy-1-phenylpropyl)acetamide
CID 134858821
N-[(S)-methoxy-[2-(4,4,4-trifluoro-2-methylbutyl)phenyl]methyl]benzamide
CID 134951267
N-[(2S)-2,3,3,3-tetrafluoro-2-[4-(methoxymethyl)phenyl]propyl]acetamide
CID 176438952
benzyl N-[(1S)-2,2,3,3-tetrafluoro-1-(2-methylphenyl)pent-4-enyl]carbamate
CID 178251674
N-[methoxy(phenyl)methyl]acetamide
CID 13204976
benzyl N-[(2-methylphenyl)methyl]carbamate
CID 127503615

Frequently Asked Questions

What is the IUPAC name of N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide (CID 134951266) is N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide is CO[C@H](NC(=O)C(C)(C)C)c1ccccc1CCCC(F)(F)F.
What is the InChIKey of N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is IYBFVSGKMVXVGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-16(2,3)15(22)21-14(23-4)13-10-6-5-8-12(13)9-7-11-17(18,19)20/h5-6,8,10,14H,7,9,11H2,1-4H3,(H,21,22)/t14-/m0/s1.
What are the key properties of N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide?
N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 331.38 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 134951266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).