3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile

C13H11F3N2 — CID 170465189

IUPAC3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile
SMILESCNCCC#Cc1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2/c1-18-5-3-2-4-10-6-11(9-17)8-12(7-10)13(14,15)16/h6-8,18H,3,5H2,1H3
InChIKeyNVVDBLGUZCPDRJ-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.54
Rot. Bonds2

About 3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile

3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 170465189) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile
PubChem CID170465189
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile
SMILESCNCCC#Cc1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2/c1-18-5-3-2-4-10-6-11(9-17)8-12(7-10)13(14,15)16/h6-8,18H,3,5H2,1H3
InChIKeyNVVDBLGUZCPDRJ-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-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170464812
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile
CID 170475290
N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
CID 170465158
4-[4-(methylamino)but-1-ynyl]thiophene-2-carbonitrile
CID 170463780
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
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile (CID 170465189) is 3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile is CNCCC#Cc1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is NVVDBLGUZCPDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c1-18-5-3-2-4-10-6-11(9-17)8-12(7-10)13(14,15)16/h6-8,18H,3,5H2,1H3.
What are the key properties of 3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile?
3-[4-(methylamino)but-1-ynyl]-5-(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 3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170465189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).