tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate

C16H23ClF2N2O2 — CID 107257333

IUPACtert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClF2N2O2/c1-11(12-6-5-7-13(17)8-12)20-9-16(18,19)10-21-14(22)23-15(2,3)4/h5-8,11,20H,9-10H2,1-4H3,(H,21,22)
InChIKeyOJLVMKLXLBCGQB-UHFFFAOYSA-N
MW348.82 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257333) has the molecular formula C16H23ClF2N2O2 and a molecular weight of 348.82 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257333
Molecular FormulaC16H23ClF2N2O2
Molecular Weight348.82 g/mol
Exact Mass348.14
IUPAC Nametert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClF2N2O2/c1-11(12-6-5-7-13(17)8-12)20-9-16(18,19)10-21-14(22)23-15(2,3)4/h5-8,11,20H,9-10H2,1-4H3,(H,21,22)
InChIKeyOJLVMKLXLBCGQB-UHFFFAOYSA-N
XLogP4.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 104644821
tert-butyl N-[3-[1-(1-ethylpyrazol-4-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 104955560
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103921714
tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate
CID 107246027
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
tert-butyl N-[1-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103788216
tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
CID 169245468
tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
CID 104955582
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 81371630
tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 156758993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate (CID 107257333) is tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate is CC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is OJLVMKLXLBCGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF2N2O2/c1-11(12-6-5-7-13(17)8-12)20-9-16(18,19)10-21-14(22)23-15(2,3)4/h5-8,11,20H,9-10H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 348.82 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).