N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide

C12H15ClFNO2 — CID 114302762

IUPACN-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)CCl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-8(6-13)7-15-12(16)9-3-4-11(17-2)10(14)5-9/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyPVNPEKLFTDAHHV-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.44
Rot. Bonds5

About N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide

N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide (PubChem CID 114302762) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide
PubChem CID114302762
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC NameN-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)CCl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-8(6-13)7-15-12(16)9-3-4-11(17-2)10(14)5-9/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyPVNPEKLFTDAHHV-UHFFFAOYSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloropropyl)-3-fluoro-4-methoxybenzamide
CID 114296589
3-fluoro-4-methoxy-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 86824610
3-fluoro-4-methoxy-N-(2-oxopropyl)benzamide
CID 64997274
N-(1-chloro-4-methylpentan-2-yl)-3-fluoro-4-methoxybenzamide
CID 114300958
N-(2-bromo-3-ethylpentyl)-3-fluoro-4-methoxybenzamide
CID 106288554
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-fluoro-4-methoxybenzamide
CID 99903135
N-(2-aminoethyl)-3-fluoro-4-methoxybenzamide;hydrochloride
CID 119383983
3-fluoro-N-(2-hydroxy-3-phenylpropyl)-4-methoxybenzamide
CID 86264345
3-fluoro-4-methoxy-N-[(2R)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzamide
CID 97417485
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 40901223
1-(3-fluoro-4-methoxyphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826719
N-(5-chloro-4-methylpentyl)-3-hydroxy-4-methoxybenzamide
CID 114151462

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide (CID 114302762) is N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NCC(C)CCl)cc1F.
What is the InChIKey of N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide?
The InChIKey is PVNPEKLFTDAHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-8(6-13)7-15-12(16)9-3-4-11(17-2)10(14)5-9/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide?
N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide has a molecular weight of 259.71 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 114302762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).