N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide

C16H22ClFN2O — CID 144845950

IUPACN-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
SMILESCC1CCC(C)CN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN2O/c1-11-3-4-12(2)10-20(8-7-11)16(21)19-13-5-6-15(18)14(17)9-13/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,21)
InChIKeyOXODHVNKVGWMJQ-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.77
Rot. Bonds1

About N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide

N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide (PubChem CID 144845950) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
PubChem CID144845950
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
SMILESCC1CCC(C)CN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN2O/c1-11-3-4-12(2)10-20(8-7-11)16(21)19-13-5-6-15(18)14(17)9-13/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,21)
InChIKeyOXODHVNKVGWMJQ-UHFFFAOYSA-N
XLogP4.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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N-(3-chloro-4-fluorophenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
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N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
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(4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide
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2-fluoro-4-[(4-methylpiperidine-1-carbonyl)amino]benzoic acid
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N-(3-chloro-5-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 103774793
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
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N-(3-chloro-4-fluorophenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
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3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide
CID 144845910

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide (CID 144845950) is N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide is CC1CCC(C)CN(C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide?
The InChIKey is OXODHVNKVGWMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-11-3-4-12(2)10-20(8-7-11)16(21)19-13-5-6-15(18)14(17)9-13/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide has a molecular weight of 312.82 g/mol, XLogP of 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide is sourced from PubChem (CID 144845950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).