tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate

C14H19ClF2N2O3 — CID 178041587

IUPACtert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate
SMILESCCC(F)(F)C(O)c1c(Cl)ccnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19ClF2N2O3/c1-5-14(16,17)10(20)9-8(15)6-7-18-11(9)19-12(21)22-13(2,3)4/h6-7,10,20H,5H2,1-4H3,(H,18,19,21)
InChIKeyPFHOWUZTWIJFEP-UHFFFAOYSA-N
MW336.77 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate

tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate (PubChem CID 178041587) has the molecular formula C14H19ClF2N2O3 and a molecular weight of 336.77 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate
PubChem CID178041587
Molecular FormulaC14H19ClF2N2O3
Molecular Weight336.77 g/mol
Exact Mass336.11
IUPAC Nametert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate
SMILESCCC(F)(F)C(O)c1c(Cl)ccnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19ClF2N2O3/c1-5-14(16,17)10(20)9-8(15)6-7-18-11(9)19-12(21)22-13(2,3)4/h6-7,10,20H,5H2,1-4H3,(H,18,19,21)
InChIKeyPFHOWUZTWIJFEP-UHFFFAOYSA-N
XLogP4.16
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate (CID 178041587) is tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate is CCC(F)(F)C(O)c1c(Cl)ccnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate?
The InChIKey is PFHOWUZTWIJFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF2N2O3/c1-5-14(16,17)10(20)9-8(15)6-7-18-11(9)19-12(21)22-13(2,3)4/h6-7,10,20H,5H2,1-4H3,(H,18,19,21).
What are the key properties of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate has a molecular weight of 336.77 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxybutyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 178041587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).