N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine

C14H20F3NO — CID 115513238

IUPACN-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(C)ccc1OCCCC(F)(F)F
InChIInChI=1S/C14H20F3NO/c1-3-18-10-12-9-11(2)5-6-13(12)19-8-4-7-14(15,16)17/h5-6,9,18H,3-4,7-8,10H2,1-2H3
InChIKeyDXRWFIXGQNFTJN-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.83
Rot. Bonds7

About N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine

N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine (PubChem CID 115513238) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
PubChem CID115513238
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC NameN-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(C)ccc1OCCCC(F)(F)F
InChIInChI=1S/C14H20F3NO/c1-3-18-10-12-9-11(2)5-6-13(12)19-8-4-7-14(15,16)17/h5-6,9,18H,3-4,7-8,10H2,1-2H3
InChIKeyDXRWFIXGQNFTJN-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.83
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-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 63323168
4-[2-(ethylaminomethyl)-4-methylphenoxy]-2-methylbutan-2-ol
CID 79360568
5-[2-(ethylaminomethyl)-4-methylphenoxy]pentan-1-ol
CID 55204167
6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106708824
N-[[2-(2-butoxyethoxy)-5-methylphenyl]methyl]ethanamine
CID 63323068
2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 113327213
N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513169
2-[2-(ethylaminomethyl)-4-methylphenoxy]acetonitrile
CID 63323548
N-[(5-methyl-2-propoxyphenyl)methyl]butan-1-amine
CID 97179196
N-[[5-methyl-2-[2-(1,3-oxazol-2-yl)ethoxy]phenyl]methyl]ethanamine;hydrochloride
CID 139898283
N-[[2-(2-fluoroethoxy)-5-methylphenyl]methyl]propan-1-amine
CID 80699310
1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 115518687

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine (CID 115513238) is N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine is CCNCc1cc(C)ccc1OCCCC(F)(F)F.
What is the InChIKey of N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
The InChIKey is DXRWFIXGQNFTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-3-18-10-12-9-11(2)5-6-13(12)19-8-4-7-14(15,16)17/h5-6,9,18H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine has a molecular weight of 275.31 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 115513238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).