benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine

C18H24F4N2O4 — CID 159212303

IUPACbenzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine
SMILESNC1COCC(F)(F)C1.O=C(NC1COCC(F)(F)C1)OCc1ccccc1
InChIInChI=1S/C13H15F2NO3.C5H9F2NO/c14-13(15)6-11(8-18-9-13)16-12(17)19-7-10-4-2-1-3-5-10;6-5(7)1-4(8)2-9-3-5/h1-5,11H,6-9H2,(H,16,17);4H,1-3,8H2
InChIKeyKQQHYWLXFGMRHE-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.71
Rot. Bonds3

About benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine

benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine (PubChem CID 159212303) has the molecular formula C18H24F4N2O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine.

Molecular Properties

Compound Namebenzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine
PubChem CID159212303
Molecular FormulaC18H24F4N2O4
Molecular Weight408.39 g/mol
Exact Mass408.17
IUPAC Namebenzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine
SMILESNC1COCC(F)(F)C1.O=C(NC1COCC(F)(F)C1)OCc1ccccc1
InChIInChI=1S/C13H15F2NO3.C5H9F2NO/c14-13(15)6-11(8-18-9-13)16-12(17)19-7-10-4-2-1-3-5-10;6-5(7)1-4(8)2-9-3-5/h1-5,11H,6-9H2,(H,16,17);4H,1-3,8H2
InChIKeyKQQHYWLXFGMRHE-UHFFFAOYSA-N
XLogP2.71
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
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CID 15932630
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CID 130138434
benzyl N-(5-amino-2,2-difluorospiro[2.3]hexan-1-yl)carbamate;hydrochloride
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CID 169260932
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CID 59984503

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine?
The IUPAC name of benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine (CID 159212303) is benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine.
What is the SMILES notation for benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine?
The canonical SMILES for benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine is NC1COCC(F)(F)C1.O=C(NC1COCC(F)(F)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine?
The InChIKey is KQQHYWLXFGMRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3.C5H9F2NO/c14-13(15)6-11(8-18-9-13)16-12(17)19-7-10-4-2-1-3-5-10;6-5(7)1-4(8)2-9-3-5/h1-5,11H,6-9H2,(H,16,17);4H,1-3,8H2.
What are the key properties of benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine?
benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine has a molecular weight of 408.39 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine is sourced from PubChem (CID 159212303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).