tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid

C15H20ClF3N2O2 — CID 90388949

IUPACtert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid
SMILESCC(C)(CN(C(=O)O)C(C)(C)C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H20ClF3N2O2/c1-13(2,3)21(12(22)23)8-14(4,5)11-10(16)6-9(7-20-11)15(17,18)19/h6-7H,8H2,1-5H3,(H,22,23)
InChIKeyBRVPCAPIRQKKPU-UHFFFAOYSA-N
MW352.78 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid

tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid (PubChem CID 90388949) has the molecular formula C15H20ClF3N2O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid
PubChem CID90388949
Molecular FormulaC15H20ClF3N2O2
Molecular Weight352.78 g/mol
Exact Mass352.12
IUPAC Nametert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid
SMILESCC(C)(CN(C(=O)O)C(C)(C)C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H20ClF3N2O2/c1-13(2,3)21(12(22)23)8-14(4,5)11-10(16)6-9(7-20-11)15(17,18)19/h6-7H,8H2,1-5H3,(H,22,23)
InChIKeyBRVPCAPIRQKKPU-UHFFFAOYSA-N
XLogP4.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid (CID 90388949) is tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid is CC(C)(CN(C(=O)O)C(C)(C)C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid?
The InChIKey is BRVPCAPIRQKKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2O2/c1-13(2,3)21(12(22)23)8-14(4,5)11-10(16)6-9(7-20-11)15(17,18)19/h6-7H,8H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid?
tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid has a molecular weight of 352.78 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropyl]carbamic acid is sourced from PubChem (CID 90388949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).