4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile

C13H11F3N2 — CID 170465187

IUPAC4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
SMILESCNCCC#Cc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2/c1-18-7-3-2-4-11-6-5-10(9-17)8-12(11)13(14,15)16/h5-6,8,18H,3,7H2,1H3
InChIKeyKKTQTJOUSXFRMQ-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.54
Rot. Bonds2

About 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile

4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 170465187) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
PubChem CID170465187
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
SMILESCNCCC#Cc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2/c1-18-7-3-2-4-11-6-5-10(9-17)8-12(11)13(14,15)16/h5-6,8,18H,3,7H2,1H3
InChIKeyKKTQTJOUSXFRMQ-UHFFFAOYSA-N
XLogP2.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.54
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

4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170465425
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153
3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile
CID 170465189
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
CID 170464899
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 170464975
2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline
CID 170465206
N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
CID 170465158
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-cyano-N-methyl-2-(trifluoromethyl)benzamide
CID 58243803
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile (CID 170465187) is 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile is CNCCC#Cc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is KKTQTJOUSXFRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c1-18-7-3-2-4-11-6-5-10(9-17)8-12(11)13(14,15)16/h5-6,8,18H,3,7H2,1H3.
What are the key properties of 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile?
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 252.24 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170465187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).