[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid

C8H6ClF3N2O2 — CID 22637231

IUPAC[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid
SMILESO=C(O)NCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H6ClF3N2O2/c9-5-1-4(8(10,11)12)2-13-6(5)3-14-7(15)16/h1-2,14H,3H2,(H,15,16)
InChIKeyVIGIRIGJQSMFBA-UHFFFAOYSA-N
MW254.59 g/mol
LogP2.52
Rot. Bonds2

About [3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid

[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid (PubChem CID 22637231) has the molecular formula C8H6ClF3N2O2 and a molecular weight of 254.59 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid
PubChem CID22637231
Molecular FormulaC8H6ClF3N2O2
Molecular Weight254.59 g/mol
Exact Mass254.01
IUPAC Name[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid
SMILESO=C(O)NCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H6ClF3N2O2/c9-5-1-4(8(10,11)12)2-13-6(5)3-14-7(15)16/h1-2,14H,3H2,(H,15,16)
InChIKeyVIGIRIGJQSMFBA-UHFFFAOYSA-N
XLogP2.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid?
The IUPAC name of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid (CID 22637231) is [3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid is O=C(O)NCc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid?
The InChIKey is VIGIRIGJQSMFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2/c9-5-1-4(8(10,11)12)2-13-6(5)3-14-7(15)16/h1-2,14H,3H2,(H,15,16).
What are the key properties of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid?
[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid has a molecular weight of 254.59 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 22637231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).