2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol

C11H11F2NO — CID 170464240

IUPAC2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1cc(F)cc(F)c1O
InChIInChI=1S/C11H11F2NO/c1-14-5-3-2-4-8-6-9(12)7-10(13)11(8)15/h6-7,14-15H,3,5H2,1H3
InChIKeyHBGLEAJUFGGZQY-UHFFFAOYSA-N
MW211.21 g/mol
LogP1.63
Rot. Bonds2

About 2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol

2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol (PubChem CID 170464240) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol.

Molecular Properties

Compound Name2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
PubChem CID170464240
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1cc(F)cc(F)c1O
InChIInChI=1S/C11H11F2NO/c1-14-5-3-2-4-8-6-9(12)7-10(13)11(8)15/h6-7,14-15H,3,5H2,1H3
InChIKeyHBGLEAJUFGGZQY-UHFFFAOYSA-N
XLogP1.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 51.63
H-Bond Donors ≤ 52
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

2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464238
3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol
CID 170464242
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
CID 170464291
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170464129
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556
3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464193
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol?
The IUPAC name of 2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol (CID 170464240) is 2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol.
What is the SMILES notation for 2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol?
The canonical SMILES for 2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol is CNCCC#Cc1cc(F)cc(F)c1O.
What is the InChIKey of 2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol?
The InChIKey is HBGLEAJUFGGZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-14-5-3-2-4-8-6-9(12)7-10(13)11(8)15/h6-7,14-15H,3,5H2,1H3.
What are the key properties of 2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol?
2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol has a molecular weight of 211.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol is sourced from PubChem (CID 170464240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).