N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C11H12Cl2F3NO — CID 60732872

IUPACN-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2F3NO/c12-9-2-1-8(5-10(9)13)6-17-3-4-18-7-11(14,15)16/h1-2,5,17H,3-4,6-7H2
InChIKeyOAOMDFOXXZKXBZ-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.66
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 60732872) has the molecular formula C11H12Cl2F3NO and a molecular weight of 302.12 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID60732872
Molecular FormulaC11H12Cl2F3NO
Molecular Weight302.12 g/mol
Exact Mass301.02
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2F3NO/c12-9-2-1-8(5-10(9)13)6-17-3-4-18-7-11(14,15)16/h1-2,5,17H,3-4,6-7H2
InChIKeyOAOMDFOXXZKXBZ-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.66
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

[4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenyl]methanol
CID 113365792
N-[(2,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55032016
N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66473825
N-[(2-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55031855
N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 104853896
N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047245
4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]phenol
CID 113222790
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62906637
N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 60732872) is N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is FC(F)(F)COCCNCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is OAOMDFOXXZKXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2F3NO/c12-9-2-1-8(5-10(9)13)6-17-3-4-18-7-11(14,15)16/h1-2,5,17H,3-4,6-7H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 302.12 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 60732872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).