N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine

C14H20F3NO — CID 82788388

IUPACN-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCNC(COCCCC(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C14H20F3NO/c1-11-5-3-6-12(9-11)13(18-2)10-19-8-4-7-14(15,16)17/h3,5-6,9,13,18H,4,7-8,10H2,1-2H3
InChIKeyJYFCEUUKIRBNRN-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.61
Rot. Bonds7

About N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine

N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine (PubChem CID 82788388) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
PubChem CID82788388
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC NameN-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCNC(COCCCC(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C14H20F3NO/c1-11-5-3-6-12(9-11)13(18-2)10-19-8-4-7-14(15,16)17/h3,5-6,9,13,18H,4,7-8,10H2,1-2H3
InChIKeyJYFCEUUKIRBNRN-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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

1-(3,5-dimethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82789068
1-(4-ethylphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82788200
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82960807
5,5,5-trifluoro-N-[1-(3-methylphenyl)ethyl]pentan-1-amine
CID 115496246
1-(3-fluorophenyl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103475476
5,5,5-trifluoro-N-methyl-1-(3-propan-2-yloxyphenyl)pentan-1-amine
CID 105024061
N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 79416655
N-[(1R)-1-(3-methylphenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 81361125
1-(3-iodophenyl)-N-methyl-2-propoxyethanamine
CID 105008577
1-[3-(difluoromethoxy)phenyl]-N-methyl-2-propoxyethanamine
CID 105008492
N-methyl-1-(3-methylphenyl)decan-1-amine
CID 55186614
methyl 4-(methylamino)-4-(3-methylphenyl)butanoate
CID 116955565

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The IUPAC name of N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine (CID 82788388) is N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine.
What is the SMILES notation for N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The canonical SMILES for N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine is CNC(COCCCC(F)(F)F)c1cccc(C)c1.
What is the InChIKey of N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The InChIKey is JYFCEUUKIRBNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-11-5-3-6-12(9-11)13(18-2)10-19-8-4-7-14(15,16)17/h3,5-6,9,13,18H,4,7-8,10H2,1-2H3.
What are the key properties of N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine has a molecular weight of 275.31 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine is sourced from PubChem (CID 82788388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).