3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine

C14H18F3NO — CID 106179794

IUPAC3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine
SMILESCC(C)=CCNC(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO/c1-10(2)8-9-18-11(3)12-4-6-13(7-5-12)19-14(15,16)17/h4-8,11,18H,9H2,1-3H3
InChIKeyNBJCGQXLKGOOFJ-UHFFFAOYSA-N
MW273.30 g/mol
LogP4.20
Rot. Bonds5

About 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine

3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine (PubChem CID 106179794) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine
PubChem CID106179794
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine
SMILESCC(C)=CCNC(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO/c1-10(2)8-9-18-11(3)12-4-6-13(7-5-12)19-14(15,16)17/h4-8,11,18H,9H2,1-3H3
InChIKeyNBJCGQXLKGOOFJ-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
2-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 43190379
N-propan-2-yl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]acetamide
CID 43567720
5-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pentan-2-ol
CID 107270306
4-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pentan-1-amine
CID 63452559
2-chloro-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 95241388
2-methyl-3-methylsulfanyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 63981698
2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 115896100
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butan-2-amine
CID 43190319
(1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 174916016
(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761
N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 166408095

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine (CID 106179794) is 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine is CC(C)=CCNC(C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine?
The InChIKey is NBJCGQXLKGOOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-10(2)8-9-18-11(3)12-4-6-13(7-5-12)19-14(15,16)17/h4-8,11,18H,9H2,1-3H3.
What are the key properties of 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine?
3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine has a molecular weight of 273.30 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine is sourced from PubChem (CID 106179794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).