N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide

C13H17ClFNO — CID 114305513

IUPACN-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CCl)C(C)C)cc1F
InChIInChI=1S/C13H17ClFNO/c1-8(2)12(7-14)16-13(17)10-5-4-9(3)11(15)6-10/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyYDDLSOWYHUMCCC-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.13
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide

N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide (PubChem CID 114305513) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
PubChem CID114305513
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CCl)C(C)C)cc1F
InChIInChI=1S/C13H17ClFNO/c1-8(2)12(7-14)16-13(17)10-5-4-9(3)11(15)6-10/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyYDDLSOWYHUMCCC-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide
CID 113273517
4-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 114305535
3-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 79031074
N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide
CID 114305601
N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide
CID 114305541
N-(1-chloro-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 114177722
3-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylbenzamide
CID 61247340
N-(1-amino-4-methylpentan-3-yl)-4-fluoro-3-methylbenzamide
CID 106356719
3-fluoro-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 51232444
3-fluoro-4-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 41089115
4-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107994502
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methylbenzamide
CID 63754724

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide (CID 114305513) is N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NC(CCl)C(C)C)cc1F.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide?
The InChIKey is YDDLSOWYHUMCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-8(2)12(7-14)16-13(17)10-5-4-9(3)11(15)6-10/h4-6,8,12H,7H2,1-3H3,(H,16,17).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide?
N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide has a molecular weight of 257.74 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 114305513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).