N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine

C13H18ClF2N — CID 107487813

IUPACN-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine
SMILESCc1cccc(C)c1CN(CCCl)CC(F)F
InChIInChI=1S/C13H18ClF2N/c1-10-4-3-5-11(2)12(10)8-17(7-6-14)9-13(15)16/h3-5,13H,6-9H2,1-2H3
InChIKeyZSKOOELLWRADSR-UHFFFAOYSA-N
MW261.74 g/mol
LogP3.61
Rot. Bonds6

About N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine

N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine (PubChem CID 107487813) has the molecular formula C13H18ClF2N and a molecular weight of 261.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine
PubChem CID107487813
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC NameN-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine
SMILESCc1cccc(C)c1CN(CCCl)CC(F)F
InChIInChI=1S/C13H18ClF2N/c1-10-4-3-5-11(2)12(10)8-17(7-6-14)9-13(15)16/h3-5,13H,6-9H2,1-2H3
InChIKeyZSKOOELLWRADSR-UHFFFAOYSA-N
XLogP3.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-difluoroethyl-[(2,6-dimethylphenyl)methyl]amino]ethanol
CID 107485375
N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine
CID 107487986
N-(2-chloroethyl)-N-[(2,3-difluorophenyl)methyl]-2,2-difluoroethanamine
CID 107488082
N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine
CID 107487930
N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine
CID 107487799
N-(2-chloroethyl)-2,2-difluoro-N-(2-thiophen-2-ylethyl)ethanamine
CID 107487797
N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine
CID 107487991
N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]-2,2-difluoroethanamine
CID 107488031
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107484946
N-[(5-bromo-2-pyridinyl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
CID 107487899
N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
CID 107487867
N-(2-chloroethyl)-2,2-difluoro-N-(2-methylsulfanylethyl)ethanamine
CID 107487839

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine (CID 107487813) is N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine is Cc1cccc(C)c1CN(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine?
The InChIKey is ZSKOOELLWRADSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-10-4-3-5-11(2)12(10)8-17(7-6-14)9-13(15)16/h3-5,13H,6-9H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine?
N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine has a molecular weight of 261.74 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 107487813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).