1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine

C12H14F5NO — CID 115513282

IUPAC1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(OCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H14F5NO/c1-18-7-8-5-9(13)11(10(14)6-8)19-4-2-3-12(15,16)17/h5-6,18H,2-4,7H2,1H3
InChIKeyYOPWIQDTHLEGOQ-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.41
Rot. Bonds6

About 1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine

1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine (PubChem CID 115513282) has the molecular formula C12H14F5NO and a molecular weight of 283.24 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine
PubChem CID115513282
Molecular FormulaC12H14F5NO
Molecular Weight283.24 g/mol
Exact Mass283.10
IUPAC Name1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(OCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H14F5NO/c1-18-7-8-5-9(13)11(10(14)6-8)19-4-2-3-12(15,16)17/h5-6,18H,2-4,7H2,1H3
InChIKeyYOPWIQDTHLEGOQ-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.41
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-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
CID 115513284
1-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 80698852
4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 79892079
1-[3,5-dibromo-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylmethanamine
CID 107741699
1-(3,5-difluoro-4-hept-6-enoxyphenyl)-N-methylmethanamine
CID 107006244
2-[2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]ethoxy]ethanol
CID 79891777
1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106722374
5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
CID 79888422
N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 79883668
1-[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 79881861
N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116615145
N-methyl-1-[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methanamine
CID 82792518

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine (CID 115513282) is 1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine is CNCc1cc(F)c(OCCCC(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine?
The InChIKey is YOPWIQDTHLEGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO/c1-18-7-8-5-9(13)11(10(14)6-8)19-4-2-3-12(15,16)17/h5-6,18H,2-4,7H2,1H3.
What are the key properties of 1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine has a molecular weight of 283.24 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 115513282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).