(4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid

C8H6BrF3N2O2 — CID 118060816

IUPAC(4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid
SMILESO=C(O)N(CC(F)(F)F)c1cc(Br)ccn1
InChIInChI=1S/C8H6BrF3N2O2/c9-5-1-2-13-6(3-5)14(7(15)16)4-8(10,11)12/h1-3H,4H2,(H,15,16)
InChIKeyXJUXSSIFQYLMTO-UHFFFAOYSA-N
MW299.05 g/mol
LogP2.89
Rot. Bonds2

About (4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid

(4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 118060816) has the molecular formula C8H6BrF3N2O2 and a molecular weight of 299.05 g/mol. Its IUPAC name is (4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name(4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID118060816
Molecular FormulaC8H6BrF3N2O2
Molecular Weight299.05 g/mol
Exact Mass297.96
IUPAC Name(4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid
SMILESO=C(O)N(CC(F)(F)F)c1cc(Br)ccn1
InChIInChI=1S/C8H6BrF3N2O2/c9-5-1-2-13-6(3-5)14(7(15)16)4-8(10,11)12/h1-3H,4H2,(H,15,16)
InChIKeyXJUXSSIFQYLMTO-UHFFFAOYSA-N
XLogP2.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.05
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of (4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid (CID 118060816) is (4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for (4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for (4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid is O=C(O)N(CC(F)(F)F)c1cc(Br)ccn1.
What is the InChIKey of (4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is XJUXSSIFQYLMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O2/c9-5-1-2-13-6(3-5)14(7(15)16)4-8(10,11)12/h1-3H,4H2,(H,15,16).
What are the key properties of (4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid?
(4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 299.05 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 118060816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).