2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol

C11H11ClFNO — CID 170464238

IUPAC2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1cc(F)cc(Cl)c1O
InChIInChI=1S/C11H11ClFNO/c1-14-5-3-2-4-8-6-9(13)7-10(12)11(8)15/h6-7,14-15H,3,5H2,1H3
InChIKeyJPQAFJASCMWBGW-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.15
Rot. Bonds2

About 2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol

2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol (PubChem CID 170464238) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol.

Molecular Properties

Compound Name2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
PubChem CID170464238
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
SMILESCNCCC#Cc1cc(F)cc(Cl)c1O
InChIInChI=1S/C11H11ClFNO/c1-14-5-3-2-4-8-6-9(13)7-10(12)11(8)15/h6-7,14-15H,3,5H2,1H3
InChIKeyJPQAFJASCMWBGW-UHFFFAOYSA-N
XLogP2.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.15
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

2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464240
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170464129
4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
CID 170464291
3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol
CID 170464242
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170463823
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
3-chloro-5-[4-(methylamino)but-1-ynyl]phenol
CID 170463889
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol?
The IUPAC name of 2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol (CID 170464238) is 2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol.
What is the SMILES notation for 2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol?
The canonical SMILES for 2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol is CNCCC#Cc1cc(F)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol?
The InChIKey is JPQAFJASCMWBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-14-5-3-2-4-8-6-9(13)7-10(12)11(8)15/h6-7,14-15H,3,5H2,1H3.
What are the key properties of 2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol?
2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol has a molecular weight of 227.67 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol is sourced from PubChem (CID 170464238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).