3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol

C9H7F2NO — CID 169485056

IUPAC3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol
SMILESNc1cc(C#CCO)c(F)cc1F
InChIInChI=1S/C9H7F2NO/c10-7-5-8(11)9(12)4-6(7)2-1-3-13/h4-5,13H,3,12H2
InChIKeyJHSDHXMSKMHWSQ-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.89
Rot. Bonds

About 3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol

3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol (PubChem CID 169485056) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol
PubChem CID169485056
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol
SMILESNc1cc(C#CCO)c(F)cc1F
InChIInChI=1S/C9H7F2NO/c10-7-5-8(11)9(12)4-6(7)2-1-3-13/h4-5,13H,3,12H2
InChIKeyJHSDHXMSKMHWSQ-UHFFFAOYSA-N
XLogP0.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-2-(3-hydroxyprop-1-ynyl)phenol
CID 169484957
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528
3-(2-amino-5-bromophenyl)prop-2-yn-1-ol
CID 154573956
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485195
3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol
CID 169484877
3-(4-aminonaphthalen-1-yl)prop-2-yn-1-ol
CID 169485581
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 169485374
3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol
CID 169485013
3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
CID 169484914
3-[2-fluoro-4-(2-fluoroethoxy)phenyl]prop-2-yn-1-ol
CID 80695113
2,6-difluoro-4-(3-hydroxyprop-1-ynyl)phenol
CID 169484963

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol (CID 169485056) is 3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol is Nc1cc(C#CCO)c(F)cc1F.
What is the InChIKey of 3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol?
The InChIKey is JHSDHXMSKMHWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c10-7-5-8(11)9(12)4-6(7)2-1-3-13/h4-5,13H,3,12H2.
What are the key properties of 3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol?
3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol has a molecular weight of 183.16 g/mol, XLogP of 0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169485056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).