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

C12H14F3NO — CID 79591557

IUPACN-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
SMILESCNCCC=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO/c1-16-8-3-2-5-10-6-4-7-11(9-10)17-12(13,14)15/h2,4-7,9,16H,3,8H2,1H3
InChIKeyDCKMTWCLCXLEFO-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.21
Rot. Bonds5

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

N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine (PubChem CID 79591557) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
PubChem CID79591557
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC NameN-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
SMILESCNCCC=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO/c1-16-8-3-2-5-10-6-4-7-11(9-10)17-12(13,14)15/h2,4-7,9,16H,3,8H2,1H3
InChIKeyDCKMTWCLCXLEFO-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.21
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-[3-(trifluoromethoxy)phenyl]but-3-enyl]cyclopropanamine
CID 79592096
3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 131874378
1-[(E)-3-chloroprop-1-enyl]-3-(trifluoromethoxy)benzene
CID 18930258
S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480677
1-[(Z)-prop-1-enyl]-3-(trifluoromethoxy)benzene
CID 89117521
(E)-N,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 107105350
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
CID 170496577
2-[3-(trifluoromethoxy)phenyl]ethenamine
CID 141333954
N-methyl-4-(3-trimethylsilylphenyl)but-3-en-1-amine
CID 170495970
(E)-N-methyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546325
4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine
CID 170495317
1-[(E)-3-phenylprop-2-enoxy]-3-(trifluoromethoxy)benzene
CID 135029746

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The IUPAC name of N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine (CID 79591557) is N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine.
What is the SMILES notation for N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The canonical SMILES for N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine is CNCCC=Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The InChIKey is DCKMTWCLCXLEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-16-8-3-2-5-10-6-4-7-11(9-10)17-12(13,14)15/h2,4-7,9,16H,3,8H2,1H3.
What are the key properties of N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine?
N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine has a molecular weight of 245.24 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine is sourced from PubChem (CID 79591557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).