propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate

C13H13F6NO3 — CID 23238709

IUPACpropyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate
SMILESCCCOC(=O)NC(Oc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO3/c1-2-8-22-10(21)20-11(12(14,15)16,13(17,18)19)23-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,20,21)
InChIKeyCPCOISQASNZTSX-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.02
Rot. Bonds5

About propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate

propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate (PubChem CID 23238709) has the molecular formula C13H13F6NO3 and a molecular weight of 345.24 g/mol. Its IUPAC name is propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate.

Molecular Properties

Compound Namepropyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate
PubChem CID23238709
Molecular FormulaC13H13F6NO3
Molecular Weight345.24 g/mol
Exact Mass345.08
IUPAC Namepropyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate
SMILESCCCOC(=O)NC(Oc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO3/c1-2-8-22-10(21)20-11(12(14,15)16,13(17,18)19)23-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,20,21)
InChIKeyCPCOISQASNZTSX-UHFFFAOYSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411
2-fluoro-2-phenoxypentanoic acid
CID 70113612
2,2-diphenoxybutanoic acid
CID 159827255
propyl 3-phenoxypropanoate
CID 43389568
pentyl N-phenoxycarbamate
CID 175308591
propyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
CID 58920050
2-phenoxy-2-propoxyhexadecanoic acid
CID 175401556
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
CID 42583067
2,2-difluoro-2-phenoxyacetamide
CID 66930473
dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989450
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate
CID 122598408

Frequently Asked Questions

What is the IUPAC name of propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate?
The IUPAC name of propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate (CID 23238709) is propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate.
What is the SMILES notation for propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate?
The canonical SMILES for propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate is CCCOC(=O)NC(Oc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate?
The InChIKey is CPCOISQASNZTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO3/c1-2-8-22-10(21)20-11(12(14,15)16,13(17,18)19)23-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,20,21).
What are the key properties of propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate?
propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate has a molecular weight of 345.24 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate is sourced from PubChem (CID 23238709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).