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

C8H6ClF3N2O2 — CID 155230671

IUPAC[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C8H6ClF3N2O2/c1-14(7(15)16)5-2-4(8(10,11)12)3-13-6(5)9/h2-3H,1H3,(H,15,16)
InChIKeyPPLFIIIILWNLHN-UHFFFAOYSA-N
MW254.59 g/mol
LogP2.87
Rot. Bonds1

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

[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid (PubChem CID 155230671) has the molecular formula C8H6ClF3N2O2 and a molecular weight of 254.59 g/mol. Its IUPAC name is [2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid
PubChem CID155230671
Molecular FormulaC8H6ClF3N2O2
Molecular Weight254.59 g/mol
Exact Mass254.01
IUPAC Name[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C8H6ClF3N2O2/c1-14(7(15)16)5-2-4(8(10,11)12)3-13-6(5)9/h2-3H,1H3,(H,15,16)
InChIKeyPPLFIIIILWNLHN-UHFFFAOYSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-5-(trifluoromethyl)pyridin-3-amine
CID 12919757
6-Chloro-5-(trifluoromethyl)pyridin-3-amine
CID 13532244
2-Chloro-5-isocyanato-3-methylpyridine
CID 165636090
Tert-butyl 4-(6-chloro-5-fluoro-3-pyridinyl)piperazine-1-carboxylate
CID 102083917
2-Chloro-5-isocyanato-4-methylpyridine
CID 167742301
methyl N-(6-chloro-4-methyl-3-pyridinyl)-N-hydroxycarbamate
CID 132027196
prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]carbamate
CID 534119
2-Chloro-3-pyrrol-1-yl-5-(trifluoromethyl)pyridine
CID 20496215
[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamic acid
CID 22637231
(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)methanamine acetate
CID 22938239
2-Chloro-3-isocyano-5-(trifluoromethyl)pyridine
CID 23533534
tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)-N-phosphanylcarbamate
CID 58365116

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid?
The IUPAC name of [2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid (CID 155230671) is [2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid is CN(C(=O)O)c1cc(C(F)(F)F)cnc1Cl.
What is the InChIKey of [2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid?
The InChIKey is PPLFIIIILWNLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2/c1-14(7(15)16)5-2-4(8(10,11)12)3-13-6(5)9/h2-3H,1H3,(H,15,16).
What are the key properties of [2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid?
[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid has a molecular weight of 254.59 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 155230671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).