N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine

C13H17F4NO — CID 104588155

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-9(2)19-6-5-18-8-10-3-4-12(14)11(7-10)13(15,16)17/h3-4,7,9,18H,5-6,8H2,1-2H3
InChIKeyJZIIMNGZHJRMFW-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.36
Rot. Bonds6

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine (PubChem CID 104588155) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine
PubChem CID104588155
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-9(2)19-6-5-18-8-10-3-4-12(14)11(7-10)13(15,16)17/h3-4,7,9,18H,5-6,8H2,1-2H3
InChIKeyJZIIMNGZHJRMFW-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.36
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-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60702149
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 60977027
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide
CID 102674765
2-propan-2-yloxy-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103438060
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,2-dimethylbutan-1-amine
CID 103460427
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
CID 113338465
1,1,1-trifluoro-3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 103851384
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
CID 103851985
4-(2,3-dimethylbutyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 163781390

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine (CID 104588155) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine is CC(C)OCCNCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine?
The InChIKey is JZIIMNGZHJRMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-9(2)19-6-5-18-8-10-3-4-12(14)11(7-10)13(15,16)17/h3-4,7,9,18H,5-6,8H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine has a molecular weight of 279.28 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 104588155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).