tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate

C14H25F2NO3 — CID 69262987

IUPACtert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H25F2NO3/c1-9(17-12(19)20-13(2,3)4)11(18)10-5-7-14(15,16)8-6-10/h9-11,18H,5-8H2,1-4H3,(H,17,19)
InChIKeyTUXJNDAQXNWZMT-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 69262987) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate
PubChem CID69262987
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H25F2NO3/c1-9(17-12(19)20-13(2,3)4)11(18)10-5-7-14(15,16)8-6-10/h9-11,18H,5-8H2,1-4H3,(H,17,19)
InChIKeyTUXJNDAQXNWZMT-UHFFFAOYSA-N
XLogP3.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate (CID 69262987) is tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(O)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is TUXJNDAQXNWZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-9(17-12(19)20-13(2,3)4)11(18)10-5-7-14(15,16)8-6-10/h9-11,18H,5-8H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 293.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 69262987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).