3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol

C11H11F2NO — CID 170464242

IUPAC3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1c(F)cc(O)cc1F
InChIInChI=1S/C11H11F2NO/c1-14-5-3-2-4-9-10(12)6-8(15)7-11(9)13/h6-7,14-15H,3,5H2,1H3
InChIKeyLLFAAHSRFVXDBX-UHFFFAOYSA-N
MW211.21 g/mol
LogP1.63
Rot. Bonds2

About 3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol

3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol (PubChem CID 170464242) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol.

Molecular Properties

Compound Name3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol
PubChem CID170464242
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1c(F)cc(O)cc1F
InChIInChI=1S/C11H11F2NO/c1-14-5-3-2-4-9-10(12)6-8(15)7-11(9)13/h6-7,14-15H,3,5H2,1H3
InChIKeyLLFAAHSRFVXDBX-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

3,5-difluoro-4-(3-hydroxyprop-1-ynyl)phenol
CID 163323399
2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464240
3-chloro-5-[4-(methylamino)but-1-ynyl]phenol
CID 170463889
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464238
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine
CID 170464868
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170464129
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol?
The IUPAC name of 3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol (CID 170464242) is 3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol.
What is the SMILES notation for 3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol?
The canonical SMILES for 3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol is CNCCC#Cc1c(F)cc(O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol?
The InChIKey is LLFAAHSRFVXDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-14-5-3-2-4-9-10(12)6-8(15)7-11(9)13/h6-7,14-15H,3,5H2,1H3.
What are the key properties of 3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol?
3,5-difluoro-4-[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 3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol is sourced from PubChem (CID 170464242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).