3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide

C13H17ClFNO — CID 81348452

IUPAC3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)CCl)c1ccc(F)cc1
InChIInChI=1S/C13H17ClFNO/c1-9(10-4-6-11(15)7-5-10)16-12(17)13(2,3)8-14/h4-7,9H,8H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeySZTWWTLUNJXWOL-VIFPVBQESA-N
MW257.74 g/mol
LogP3.27
Rot. Bonds4

About 3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide

3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide (PubChem CID 81348452) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide
PubChem CID81348452
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)CCl)c1ccc(F)cc1
InChIInChI=1S/C13H17ClFNO/c1-9(10-4-6-11(15)7-5-10)16-12(17)13(2,3)8-14/h4-7,9H,8H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeySZTWWTLUNJXWOL-VIFPVBQESA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 63681272
2-amino-N-[1-(4-fluorophenyl)ethyl]-2-methylpropanamide
CID 61267029
2,2-diethyl-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 117062720
3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide
CID 63680759
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 63664640
3-chloro-2,2-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81360770
3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 81400085
2-amino-2-cyclopropyl-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 61248453
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxybutanamide
CID 81349027
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide (CID 81348452) is 3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide is C[C@H](NC(=O)C(C)(C)CCl)c1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is SZTWWTLUNJXWOL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-9(10-4-6-11(15)7-5-10)16-12(17)13(2,3)8-14/h4-7,9H,8H2,1-3H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide?
3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 257.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 81348452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).