tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate

C15H22F3N3O2 — CID 104955582

IUPACtert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1ccc(F)cn1
InChIInChI=1S/C15H22F3N3O2/c1-10(12-6-5-11(16)7-19-12)20-8-15(17,18)9-21-13(22)23-14(2,3)4/h5-7,10,20H,8-9H2,1-4H3,(H,21,22)
InChIKeyGVPVRWNVZYBGDW-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate (PubChem CID 104955582) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
PubChem CID104955582
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Nametert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1ccc(F)cn1
InChIInChI=1S/C15H22F3N3O2/c1-10(12-6-5-11(16)7-19-12)20-8-15(17,18)9-21-13(22)23-14(2,3)4/h5-7,10,20H,8-9H2,1-4H3,(H,21,22)
InChIKeyGVPVRWNVZYBGDW-UHFFFAOYSA-N
XLogP3.03
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
CID 103894808
3-[1-(5-fluoro-2-pyridinyl)ethylamino]-2,2-dimethylpropanamide
CID 103917149
1-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-methylbutan-2-ol
CID 83118832
tert-butyl N-[3-[1-(1-ethylpyrazol-4-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 104955560
tert-butyl N-cyclopropyl-N-[2-[1-(5-fluoro-2-pyridinyl)ethylamino]ethyl]carbamate
CID 103894803
tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate
CID 107252920
tert-butyl N-[4-[1-(5-fluoro-2-pyridinyl)propylamino]butan-2-yl]carbamate
CID 103949133
N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460664
tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate
CID 107257333
N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 83119908
tert-butyl N-[3-(butan-2-ylamino)-2,2-difluoropropyl]carbamate
CID 104955597
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate (CID 104955582) is tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate is CC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1ccc(F)cn1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate?
The InChIKey is GVPVRWNVZYBGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-10(12-6-5-11(16)7-19-12)20-8-15(17,18)9-21-13(22)23-14(2,3)4/h5-7,10,20H,8-9H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate has a molecular weight of 333.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate is sourced from PubChem (CID 104955582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).