[4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid

C13H10ClFN2O3 — CID 87361894

IUPAC[4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(O)c2ccnc(Cl)c2)c(F)c1
InChIInChI=1S/C13H10ClFN2O3/c14-11-5-7(3-4-16-11)12(18)9-2-1-8(6-10(9)15)17-13(19)20/h1-6,12,17-18H,(H,19,20)
InChIKeySSKRHKZQHQFWNV-UHFFFAOYSA-N
MW296.69 g/mol
LogP3.05
Rot. Bonds3

About [4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid

[4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid (PubChem CID 87361894) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is [4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid
PubChem CID87361894
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Name[4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(O)c2ccnc(Cl)c2)c(F)c1
InChIInChI=1S/C13H10ClFN2O3/c14-11-5-7(3-4-16-11)12(18)9-2-1-8(6-10(9)15)17-13(19)20/h1-6,12,17-18H,(H,19,20)
InChIKeySSKRHKZQHQFWNV-UHFFFAOYSA-N
XLogP3.05
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid?
The IUPAC name of [4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid (CID 87361894) is [4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid.
What is the SMILES notation for [4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid?
The canonical SMILES for [4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid is O=C(O)Nc1ccc(C(O)c2ccnc(Cl)c2)c(F)c1.
What is the InChIKey of [4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid?
The InChIKey is SSKRHKZQHQFWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c14-11-5-7(3-4-16-11)12(18)9-2-1-8(6-10(9)15)17-13(19)20/h1-6,12,17-18H,(H,19,20).
What are the key properties of [4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid?
[4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid has a molecular weight of 296.69 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-pyridinyl)-hydroxymethyl]-3-fluorophenyl]carbamic acid is sourced from PubChem (CID 87361894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).