N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide

C12H9FN2O2 — CID 114208888

IUPACN-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide
SMILESC#CCN(CC#N)C(=O)c1ccc(O)cc1F
InChIInChI=1S/C12H9FN2O2/c1-2-6-15(7-5-14)12(17)10-4-3-9(16)8-11(10)13/h1,3-4,8,16H,6-7H2
InChIKeyPVWMBYJJLMUJBQ-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.13
Rot. Bonds3

About N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide

N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide (PubChem CID 114208888) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide
PubChem CID114208888
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC NameN-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide
SMILESC#CCN(CC#N)C(=O)c1ccc(O)cc1F
InChIInChI=1S/C12H9FN2O2/c1-2-6-15(7-5-14)12(17)10-4-3-9(16)8-11(10)13/h1,3-4,8,16H,6-7H2
InChIKeyPVWMBYJJLMUJBQ-UHFFFAOYSA-N
XLogP1.13
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide
CID 114208835
N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
CID 114208850
4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
CID 61227255
N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
CID 113281596
N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide
CID 60612844
N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide
CID 107020704
2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide
CID 78970643
N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide
CID 113341373
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
N-(2-chloroethyl)-N-ethyl-2-fluoro-4-hydroxybenzamide
CID 107677539
N-[2-(dimethylamino)ethyl]-2-fluoro-4-hydroxy-N-propylbenzamide
CID 104929967
2-[(2-fluoro-4-hydroxybenzoyl)-propylamino]acetic acid
CID 107674770

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide?
The IUPAC name of N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide (CID 114208888) is N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide?
The canonical SMILES for N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide is C#CCN(CC#N)C(=O)c1ccc(O)cc1F.
What is the InChIKey of N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide?
The InChIKey is PVWMBYJJLMUJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c1-2-6-15(7-5-14)12(17)10-4-3-9(16)8-11(10)13/h1,3-4,8,16H,6-7H2.
What are the key properties of N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide?
N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide has a molecular weight of 232.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide is sourced from PubChem (CID 114208888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).