3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile

C10H10ClFN2 — CID 28728531

IUPAC3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
SMILESN#CCCNCc1c(F)cccc1Cl
InChIInChI=1S/C10H10ClFN2/c11-9-3-1-4-10(12)8(9)7-14-6-2-5-13/h1,3-4,14H,2,6-7H2
InChIKeyVMSDQLWCGUAHFC-UHFFFAOYSA-N
MW212.66 g/mol
LogP2.48
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile

3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile (PubChem CID 28728531) has the molecular formula C10H10ClFN2 and a molecular weight of 212.66 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
PubChem CID28728531
Molecular FormulaC10H10ClFN2
Molecular Weight212.66 g/mol
Exact Mass212.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
SMILESN#CCCNCc1c(F)cccc1Cl
InChIInChI=1S/C10H10ClFN2/c11-9-3-1-4-10(12)8(9)7-14-6-2-5-13/h1,3-4,14H,2,6-7H2
InChIKeyVMSDQLWCGUAHFC-UHFFFAOYSA-N
XLogP2.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile
CID 114487253
N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215446
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718315
N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720745
N-[(2-chloro-6-fluorophenyl)methyl]-2,2-difluoroethanamine
CID 115405686
N-[(2-chloro-6-fluorophenyl)methyl]-2-pyridin-4-ylethanamine
CID 54944255
N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294849
2-[(2-chloro-6-fluorophenyl)methylamino]ethyl carbamate
CID 83211387
1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294846
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209609
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile (CID 28728531) is 3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile is N#CCCNCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile?
The InChIKey is VMSDQLWCGUAHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2/c11-9-3-1-4-10(12)8(9)7-14-6-2-5-13/h1,3-4,14H,2,6-7H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile?
3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile has a molecular weight of 212.66 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile is sourced from PubChem (CID 28728531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).