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

C13H18F3NO — CID 115513082

IUPACN-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-2-17-10-11-4-6-12(7-5-11)18-9-3-8-13(14,15)16/h4-7,17H,2-3,8-10H2,1H3
InChIKeyWFBMFASQBGFWRB-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.52
Rot. Bonds7

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

N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine (PubChem CID 115513082) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
PubChem CID115513082
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-2-17-10-11-4-6-12(7-5-11)18-9-3-8-13(14,15)16/h4-7,17H,2-3,8-10H2,1H3
InChIKeyWFBMFASQBGFWRB-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.52
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-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine
CID 82959534
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308
N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 55173586
2-methyl-N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64552907
N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513169
N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine
CID 82007121
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116614951
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
CID 145345570
N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513238

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine (CID 115513082) is N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine is CCNCc1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
The InChIKey is WFBMFASQBGFWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-2-17-10-11-4-6-12(7-5-11)18-9-3-8-13(14,15)16/h4-7,17H,2-3,8-10H2,1H3.
What are the key properties of N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine has a molecular weight of 261.29 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 115513082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).