N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine

C11H13ClF3NO — CID 103081168

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESFc1ccc(CNCCOCC(F)F)c(Cl)c1
InChIInChI=1S/C11H13ClF3NO/c12-10-5-9(13)2-1-8(10)6-16-3-4-17-7-11(14)15/h1-2,5,11,16H,3-4,6-7H2
InChIKeyKXGIGNJHBRLLSV-UHFFFAOYSA-N
MW267.68 g/mol
LogP2.85
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine

N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine (PubChem CID 103081168) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
PubChem CID103081168
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESFc1ccc(CNCCOCC(F)F)c(Cl)c1
InChIInChI=1S/C11H13ClF3NO/c12-10-5-9(13)2-1-8(10)6-16-3-4-17-7-11(14)15/h1-2,5,11,16H,3-4,6-7H2
InChIKeyKXGIGNJHBRLLSV-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 52.85
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

2-[2-[(2-chloro-4-fluorophenyl)methylamino]ethoxy]ethanol
CID 60689345
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149153
2-(2,2-difluoroethoxy)-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103081062
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081267
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115732113
N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
CID 103792840
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115732344
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 114127458
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
N-[2-(2,2-difluoroethoxy)ethyl]-4-fluoroaniline
CID 82010260

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine (CID 103081168) is N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine is Fc1ccc(CNCCOCC(F)F)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The InChIKey is KXGIGNJHBRLLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO/c12-10-5-9(13)2-1-8(10)6-16-3-4-17-7-11(14)15/h1-2,5,11,16H,3-4,6-7H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine has a molecular weight of 267.68 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine is sourced from PubChem (CID 103081168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).