3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide

C13H17ClFNO — CID 63678464

IUPAC3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
SMILESCN(Cc1ccccc1F)C(=O)C(C)(C)CCl
InChIInChI=1S/C13H17ClFNO/c1-13(2,9-14)12(17)16(3)8-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3
InChIKeyMYFVKOCEQRJEKX-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.05
Rot. Bonds4

About 3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide

3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide (PubChem CID 63678464) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
PubChem CID63678464
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
SMILESCN(Cc1ccccc1F)C(=O)C(C)(C)CCl
InChIInChI=1S/C13H17ClFNO/c1-13(2,9-14)12(17)16(3)8-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3
InChIKeyMYFVKOCEQRJEKX-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N,2-dimethylpropanamide
CID 52892039
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
N-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178864
6-amino-N-[(2-fluorophenyl)methyl]-N-methylhexanamide
CID 43579165
N-[(2-fluorophenyl)methyl]-N-methyl-2,2-diphenylacetamide
CID 4803955
3,5-difluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 78769060
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
1-[(2-fluorophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 115575226
3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042443
N-[(2-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 55102721

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide (CID 63678464) is 3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide is CN(Cc1ccccc1F)C(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide?
The InChIKey is MYFVKOCEQRJEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-13(2,9-14)12(17)16(3)8-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3.
What are the key properties of 3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide?
3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide has a molecular weight of 257.74 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 63678464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).