N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide

C14H19ClFNO2 — CID 114177723

IUPACN-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CCCl)C(C)C)c(F)c1
InChIInChI=1S/C14H19ClFNO2/c1-9(2)13(6-7-15)17-14(18)11-5-4-10(19-3)8-12(11)16/h4-5,8-9,13H,6-7H2,1-3H3,(H,17,18)
InChIKeyLQJCLBTULVJJMC-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.22
Rot. Bonds6

About N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide

N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide (PubChem CID 114177723) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide
PubChem CID114177723
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CCCl)C(C)C)c(F)c1
InChIInChI=1S/C14H19ClFNO2/c1-9(2)13(6-7-15)17-14(18)11-5-4-10(19-3)8-12(11)16/h4-5,8-9,13H,6-7H2,1-3H3,(H,17,18)
InChIKeyLQJCLBTULVJJMC-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.22
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-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide
CID 106354787
N-(3,3-dimethylbutan-2-yl)-2-fluoro-4-methoxybenzamide
CID 103659243
N-(2-chloroethyl)-2-fluoro-4-methoxybenzamide
CID 102883572
N-(1-hydroxy-4-methylpentan-3-yl)-2,4-dimethoxybenzamide
CID 103750968
1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine
CID 114177538
3-[(2-fluoro-4-methoxybenzoyl)amino]-4,4-dimethylpentanoic acid
CID 102882007
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 103804241
2-amino-N-(1-hydroxy-4-methylpentan-3-yl)-4-methoxybenzamide
CID 106349785
2-fluoro-N-(1-hydroxybutan-2-yl)-4-methoxybenzamide
CID 103604548
N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide
CID 106354678
N-(1-chloro-4-methylpentan-3-yl)-2,4-dimethylbenzamide
CID 114177660
N-(2-aminobutyl)-2-fluoro-4-methoxybenzamide
CID 102884002

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide (CID 114177723) is N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NC(CCCl)C(C)C)c(F)c1.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide?
The InChIKey is LQJCLBTULVJJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-9(2)13(6-7-15)17-14(18)11-5-4-10(19-3)8-12(11)16/h4-5,8-9,13H,6-7H2,1-3H3,(H,17,18).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide?
N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide has a molecular weight of 287.76 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide is sourced from PubChem (CID 114177723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).