tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid

C12H16F2N2O2 — CID 66735595

IUPACtert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid
SMILESCC(c1ncc(F)cc1F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H16F2N2O2/c1-7(16(11(17)18)12(2,3)4)10-9(14)5-8(13)6-15-10/h5-7H,1-4H3,(H,17,18)
InChIKeyBZJYALPTCZFYHI-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid

tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid (PubChem CID 66735595) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid
PubChem CID66735595
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Nametert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid
SMILESCC(c1ncc(F)cc1F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H16F2N2O2/c1-7(16(11(17)18)12(2,3)4)10-9(14)5-8(13)6-15-10/h5-7H,1-4H3,(H,17,18)
InChIKeyBZJYALPTCZFYHI-UHFFFAOYSA-N
XLogP3.20
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid (CID 66735595) is tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid is CC(c1ncc(F)cc1F)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid?
The InChIKey is BZJYALPTCZFYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-7(16(11(17)18)12(2,3)4)10-9(14)5-8(13)6-15-10/h5-7H,1-4H3,(H,17,18).
What are the key properties of tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid?
tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid has a molecular weight of 258.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(3,5-difluoro-2-pyridinyl)ethyl]carbamic acid is sourced from PubChem (CID 66735595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).