2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline

C12H13F3N2O — CID 170465206

IUPAC2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline
SMILESCNCCC#Cc1ccc(OC(F)(F)F)cc1N
InChIInChI=1S/C12H13F3N2O/c1-17-7-3-2-4-9-5-6-10(8-11(9)16)18-12(13,14)15/h5-6,8,17H,3,7,16H2,1H3
InChIKeyZZAOXJYDWUNVEV-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.13
Rot. Bonds3

About 2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline

2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline (PubChem CID 170465206) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline
PubChem CID170465206
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline
SMILESCNCCC#Cc1ccc(OC(F)(F)F)cc1N
InChIInChI=1S/C12H13F3N2O/c1-17-7-3-2-4-9-5-6-10(8-11(9)16)18-12(13,14)15/h5-6,8,17H,3,7,16H2,1H3
InChIKeyZZAOXJYDWUNVEV-UHFFFAOYSA-N
XLogP2.13
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene
CID 170466940
1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170466942
methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470373
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153
3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline
CID 170464302
4-[2-fluoro-4-(methoxymethoxy)phenyl]-N-methylbut-3-yn-1-amine
CID 170464817
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858863
N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
CID 170465158
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859
3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487403

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline?
The IUPAC name of 2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline (CID 170465206) is 2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline?
The canonical SMILES for 2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline is CNCCC#Cc1ccc(OC(F)(F)F)cc1N.
What is the InChIKey of 2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline?
The InChIKey is ZZAOXJYDWUNVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-17-7-3-2-4-9-5-6-10(8-11(9)16)18-12(13,14)15/h5-6,8,17H,3,7,16H2,1H3.
What are the key properties of 2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline?
2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline has a molecular weight of 258.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 170465206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).