[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid

C14H9ClF4N2O2 — CID 71238683

IUPAC[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9ClF4N2O2/c1-21(13(22)23)10-4-5-11(14(17,18)19)20-12(10)7-2-3-9(16)8(15)6-7/h2-6H,1H3,(H,22,23)
InChIKeyMSELZKQUFVURRX-UHFFFAOYSA-N
MW348.68 g/mol
LogP4.67
Rot. Bonds2

About [2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid

[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid (PubChem CID 71238683) has the molecular formula C14H9ClF4N2O2 and a molecular weight of 348.68 g/mol. Its IUPAC name is [2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid
PubChem CID71238683
Molecular FormulaC14H9ClF4N2O2
Molecular Weight348.68 g/mol
Exact Mass348.03
IUPAC Name[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9ClF4N2O2/c1-21(13(22)23)10-4-5-11(14(17,18)19)20-12(10)7-2-3-9(16)8(15)6-7/h2-6H,1H3,(H,22,23)
InChIKeyMSELZKQUFVURRX-UHFFFAOYSA-N
XLogP4.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.68
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid?
The IUPAC name of [2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid (CID 71238683) is [2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid?
The InChIKey is MSELZKQUFVURRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2O2/c1-21(13(22)23)10-4-5-11(14(17,18)19)20-12(10)7-2-3-9(16)8(15)6-7/h2-6H,1H3,(H,22,23).
What are the key properties of [2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid?
[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid has a molecular weight of 348.68 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 71238683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).