[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid

C8H6ClF3N2O4 — CID 155340751

IUPAC[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid
SMILESO=C(O)Nc1c(C(O)(O)C(F)(F)F)ccnc1Cl
InChIInChI=1S/C8H6ClF3N2O4/c9-5-4(14-6(15)16)3(1-2-13-5)7(17,18)8(10,11)12/h1-2,14,17-18H,(H,15,16)
InChIKeyFJLKWCQKVBCKML-UHFFFAOYSA-N
MW286.59 g/mol
LogP1.52
Rot. Bonds2

About [2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid

[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid (PubChem CID 155340751) has the molecular formula C8H6ClF3N2O4 and a molecular weight of 286.59 g/mol. Its IUPAC name is [2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid
PubChem CID155340751
Molecular FormulaC8H6ClF3N2O4
Molecular Weight286.59 g/mol
Exact Mass286.00
IUPAC Name[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid
SMILESO=C(O)Nc1c(C(O)(O)C(F)(F)F)ccnc1Cl
InChIInChI=1S/C8H6ClF3N2O4/c9-5-4(14-6(15)16)3(1-2-13-5)7(17,18)8(10,11)12/h1-2,14,17-18H,(H,15,16)
InChIKeyFJLKWCQKVBCKML-UHFFFAOYSA-N
XLogP1.52
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.59
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid?
The IUPAC name of [2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid (CID 155340751) is [2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid.
What is the SMILES notation for [2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid?
The canonical SMILES for [2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid is O=C(O)Nc1c(C(O)(O)C(F)(F)F)ccnc1Cl.
What is the InChIKey of [2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid?
The InChIKey is FJLKWCQKVBCKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O4/c9-5-4(14-6(15)16)3(1-2-13-5)7(17,18)8(10,11)12/h1-2,14,17-18H,(H,15,16).
What are the key properties of [2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid?
[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid has a molecular weight of 286.59 g/mol, XLogP of 1.52, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamic acid is sourced from PubChem (CID 155340751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).