N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine

C11H12Cl2F3N — CID 107487930

IUPACN-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine
SMILESFc1cccc(CN(CCCl)CC(F)F)c1Cl
InChIInChI=1S/C11H12Cl2F3N/c12-4-5-17(7-10(15)16)6-8-2-1-3-9(14)11(8)13/h1-3,10H,4-7H2
InChIKeyUQJHNNSYXCMPED-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.79
Rot. Bonds6

About N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine

N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine (PubChem CID 107487930) has the molecular formula C11H12Cl2F3N and a molecular weight of 286.12 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine
PubChem CID107487930
Molecular FormulaC11H12Cl2F3N
Molecular Weight286.12 g/mol
Exact Mass285.03
IUPAC NameN-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine
SMILESFc1cccc(CN(CCCl)CC(F)F)c1Cl
InChIInChI=1S/C11H12Cl2F3N/c12-4-5-17(7-10(15)16)6-8-2-1-3-9(14)11(8)13/h1-3,10H,4-7H2
InChIKeyUQJHNNSYXCMPED-UHFFFAOYSA-N
XLogP3.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.79
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

N-(2-chloroethyl)-N-[(2,3-difluorophenyl)methyl]-2,2-difluoroethanamine
CID 107488082
N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]-2,2-difluoroethanamine
CID 107488031
N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine
CID 107487813
N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine
CID 107487799
2-chloro-1-(2-chloroethyl)-3-fluorobenzene
CID 126973948
1-(bromomethyl)-2-chloro-3-fluorobenzene
CID 44782644
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine
CID 112654428
2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406
3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 112550307
2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile
CID 112550244
methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate
CID 112550265
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
CID 112654410

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine (CID 107487930) is N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine is Fc1cccc(CN(CCCl)CC(F)F)c1Cl.
What is the InChIKey of N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine?
The InChIKey is UQJHNNSYXCMPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2F3N/c12-4-5-17(7-10(15)16)6-8-2-1-3-9(14)11(8)13/h1-3,10H,4-7H2.
What are the key properties of N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine?
N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine has a molecular weight of 286.12 g/mol, XLogP of 3.79, 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-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 107487930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).