N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C12H15ClF3NO — CID 104853896

IUPACN-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1cc(Cl)ccc1CNCCOCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO/c1-9-6-11(13)3-2-10(9)7-17-4-5-18-8-12(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3
InChIKeyKGQBJUDSQVVGEB-UHFFFAOYSA-N
MW281.71 g/mol
LogP3.32
Rot. Bonds6

About N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 104853896) has the molecular formula C12H15ClF3NO and a molecular weight of 281.71 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID104853896
Molecular FormulaC12H15ClF3NO
Molecular Weight281.71 g/mol
Exact Mass281.08
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1cc(Cl)ccc1CNCCOCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO/c1-9-6-11(13)3-2-10(9)7-17-4-5-18-8-12(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3
InChIKeyKGQBJUDSQVVGEB-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 53.32
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

N-[(2,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55032016
N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427292
N-[(2-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55031855
N-(5-chloro-2-methylphenyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]acetamide
CID 63829118
3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
CID 104853816
N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732872
N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66473825
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 114848617
2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline
CID 66417301
1-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104853852
N-[(4-chloro-2-methylphenyl)methyl]-1-cyclopropylmethanamine
CID 104853922
1-[(4-chloro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 104854183

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 104853896) is N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Cc1cc(Cl)ccc1CNCCOCC(F)(F)F.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is KGQBJUDSQVVGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c1-9-6-11(13)3-2-10(9)7-17-4-5-18-8-12(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 281.71 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 104853896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).