N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine

C12H12F3NO — CID 103868570

IUPACN-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-2-3-7-16-9-10-5-4-6-11(8-10)17-12(13,14)15/h4-6,8,16H,7,9H2,1H3
InChIKeyBGTMGZPNFHHAQP-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.70
Rot. Bonds4

About N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine

N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine (PubChem CID 103868570) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
PubChem CID103868570
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC NameN-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-2-3-7-16-9-10-5-4-6-11(8-10)17-12(13,14)15/h4-6,8,16H,7,9H2,1H3
InChIKeyBGTMGZPNFHHAQP-UHFFFAOYSA-N
XLogP2.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.70
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

[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 103711426
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 83325765
2-ethoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643861
2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
CID 107104503
2,5-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-1-amine
CID 107104507
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine?
The IUPAC name of N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine (CID 103868570) is N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine?
The canonical SMILES for N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine is CC#CCNCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine?
The InChIKey is BGTMGZPNFHHAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-2-3-7-16-9-10-5-4-6-11(8-10)17-12(13,14)15/h4-6,8,16H,7,9H2,1H3.
What are the key properties of N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine?
N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine has a molecular weight of 243.23 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine is sourced from PubChem (CID 103868570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).