4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide

C16H21FN2O — CID 158156257

IUPAC4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide
SMILES[C-]#[N+]C(C)(C)Cc1ccc(CCCC(=O)NC)c(F)c1
InChIInChI=1S/C16H21FN2O/c1-16(2,19-4)11-12-8-9-13(14(17)10-12)6-5-7-15(20)18-3/h8-10H,5-7,11H2,1-3H3,(H,18,20)
InChIKeyHDFHLVODRXPKFN-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.13
Rot. Bonds6

About 4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide

4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide (PubChem CID 158156257) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide
PubChem CID158156257
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide
SMILES[C-]#[N+]C(C)(C)Cc1ccc(CCCC(=O)NC)c(F)c1
InChIInChI=1S/C16H21FN2O/c1-16(2,19-4)11-12-8-9-13(14(17)10-12)6-5-7-15(20)18-3/h8-10H,5-7,11H2,1-3H3,(H,18,20)
InChIKeyHDFHLVODRXPKFN-UHFFFAOYSA-N
XLogP3.13
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-iodophenyl)-N-methylbutanamide
CID 148600520
dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate
CID 171428639
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296
4-[2-fluoro-4-(methoxymethyl)phenyl]butanoic acid
CID 117325374
N-methyl-4-(2-methylphenyl)butanamide
CID 67667120
(3-fluoro-4-nonylphenyl)methanol
CID 174919502
4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63891626
(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid
CID 91645243
5-(3,4-difluorophenyl)-N'-methylpentanehydrazide
CID 116846626
N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide
CID 54966098
3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
CID 158706666
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide?
The IUPAC name of 4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide (CID 158156257) is 4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide.
What is the SMILES notation for 4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide?
The canonical SMILES for 4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide is [C-]#[N+]C(C)(C)Cc1ccc(CCCC(=O)NC)c(F)c1.
What is the InChIKey of 4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide?
The InChIKey is HDFHLVODRXPKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-16(2,19-4)11-12-8-9-13(14(17)10-12)6-5-7-15(20)18-3/h8-10H,5-7,11H2,1-3H3,(H,18,20).
What are the key properties of 4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide?
4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide has a molecular weight of 276.36 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide is sourced from PubChem (CID 158156257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).