N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine

C13H14F3NO — CID 170465158

IUPACN-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
SMILESCNCCC#Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-17-9-3-2-4-11-5-7-12(8-6-11)18-10-13(14,15)16/h5-8,17H,3,9-10H2,1H3
InChIKeyVLNOCRANCRJJEZ-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.59
Rot. Bonds4

About N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine

N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine (PubChem CID 170465158) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
PubChem CID170465158
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC NameN-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
SMILESCNCCC#Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-17-9-3-2-4-11-5-7-12(8-6-11)18-10-13(14,15)16/h5-8,17H,3,9-10H2,1H3
InChIKeyVLNOCRANCRJJEZ-UHFFFAOYSA-N
XLogP2.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine
CID 170465208
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol
CID 106705542
[4-[4-(methylamino)but-1-ynyl]phenyl]methanol
CID 170463909
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170464812
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
CID 170464899
3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile
CID 170465189
4-(6-bromo-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465339
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine?
The IUPAC name of N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine (CID 170465158) is N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine.
What is the SMILES notation for N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine?
The canonical SMILES for N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine is CNCCC#Cc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine?
The InChIKey is VLNOCRANCRJJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-17-9-3-2-4-11-5-7-12(8-6-11)18-10-13(14,15)16/h5-8,17H,3,9-10H2,1H3.
What are the key properties of N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine?
N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine has a molecular weight of 257.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine is sourced from PubChem (CID 170465158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).