N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide

C16H20FNO2 — CID 62678820

IUPACN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCc1cc(C#CCO)ccc1F
InChIInChI=1S/C16H20FNO2/c1-4-16(2,3)15(20)18-11-13-10-12(6-5-9-19)7-8-14(13)17/h7-8,10,19H,4,9,11H2,1-3H3,(H,18,20)
InChIKeyDTMODDBGEYTHCC-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.22
Rot. Bonds4

About N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide

N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide (PubChem CID 62678820) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
PubChem CID62678820
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC NameN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCc1cc(C#CCO)ccc1F
InChIInChI=1S/C16H20FNO2/c1-4-16(2,3)15(20)18-11-13-10-12(6-5-9-19)7-8-14(13)17/h7-8,10,19H,4,9,11H2,1-3H3,(H,18,20)
InChIKeyDTMODDBGEYTHCC-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520934
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 55102917
5-chloro-N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
CID 62277847
[5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid
CID 139822441
[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea
CID 54967183
3-[3-[(2,2-dimethylbutanoylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76953560
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]cyclopropanecarboxamide
CID 54966575
3-amino-N-[(2,5-difluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266703
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
CID 107577873
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzamide
CID 60816909
2-cyclobutyl-N-[[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]acetamide
CID 103165231

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide (CID 62678820) is N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NCc1cc(C#CCO)ccc1F.
What is the InChIKey of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide?
The InChIKey is DTMODDBGEYTHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-4-16(2,3)15(20)18-11-13-10-12(6-5-9-19)7-8-14(13)17/h7-8,10,19H,4,9,11H2,1-3H3,(H,18,20).
What are the key properties of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide?
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide has a molecular weight of 277.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 62678820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).