1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine

C13H17ClF2N2 — CID 55160865

IUPAC1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2c(F)cc(CCl)cc2F)C1
InChIInChI=1S/C13H17ClF2N2/c1-17(2)10-3-4-18(8-10)13-11(15)5-9(7-14)6-12(13)16/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyCWSTWANWJVWVLF-UHFFFAOYSA-N
MW274.74 g/mol
LogP2.84
Rot. Bonds3

About 1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine

1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 55160865) has the molecular formula C13H17ClF2N2 and a molecular weight of 274.74 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID55160865
Molecular FormulaC13H17ClF2N2
Molecular Weight274.74 g/mol
Exact Mass274.10
IUPAC Name1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2c(F)cc(CCl)cc2F)C1
InChIInChI=1S/C13H17ClF2N2/c1-17(2)10-3-4-18(8-10)13-11(15)5-9(7-14)6-12(13)16/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyCWSTWANWJVWVLF-UHFFFAOYSA-N
XLogP2.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.74
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine (CID 55160865) is 1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(c2c(F)cc(CCl)cc2F)C1.
What is the InChIKey of 1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is CWSTWANWJVWVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2/c1-17(2)10-3-4-18(8-10)13-11(15)5-9(7-14)6-12(13)16/h5-6,10H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine?
1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 274.74 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2,6-difluorophenyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 55160865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).