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

C16H11F6NO3 — CID 2729320

IUPACphenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate
SMILESO=C(NC(Oc1ccccc1)(C(F)(F)F)C(F)(F)F)Oc1ccccc1
InChIInChI=1S/C16H11F6NO3/c17-15(18,19)14(16(20,21)22,26-12-9-5-2-6-10-12)23-13(24)25-11-7-3-1-4-8-11/h1-10H,(H,23,24)
InChIKeyBRXSGDGDCMNLIP-UHFFFAOYSA-N
MW379.26 g/mol
LogP4.67
Rot. Bonds4

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

phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate (PubChem CID 2729320) has the molecular formula C16H11F6NO3 and a molecular weight of 379.26 g/mol. Its IUPAC name is phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate.

Molecular Properties

Compound Namephenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate
PubChem CID2729320
Molecular FormulaC16H11F6NO3
Molecular Weight379.26 g/mol
Exact Mass379.06
IUPAC Namephenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate
SMILESO=C(NC(Oc1ccccc1)(C(F)(F)F)C(F)(F)F)Oc1ccccc1
InChIInChI=1S/C16H11F6NO3/c17-15(18,19)14(16(20,21)22,26-12-9-5-2-6-10-12)23-13(24)25-11-7-3-1-4-8-11/h1-10H,(H,23,24)
InChIKeyBRXSGDGDCMNLIP-UHFFFAOYSA-N
XLogP4.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 54.67
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

phenyl N-(phenoxycarbonyl)carbamate
CID 11043392
(4-fluorophenyl) N-(trifluoromethyl)carbamate
CID 699075
Phenyl [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 888654
2-Phenoxyethyl N-[1,1-bis(trifluoromethyl)propyl]carbamate
CID 4152444
2-Phenoxyethyl (1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 4203999
2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 4528160
phenyl N-(2,2,2-trifluoroacetyl)carbamate
CID 713766
phenyl N-phenoxycarbonyl-N-(2,2,2-trifluoroethyl)carbamate
CID 12771109
phenyl N-(2,2,2-trifluoroethyl)carbamate
CID 13648496
[4-(2,2,2-Trifluoroethoxy)phenyl] carbamate
CID 18703585
[4-(2,2,3,3-Tetrafluoropropoxy)phenyl] carbamate
CID 18703589
[4-(2,2,3,3,3-Pentafluoropropoxy)phenyl] carbamate
CID 18703596

Frequently Asked Questions

What is the IUPAC name of phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate?
The IUPAC name of phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate (CID 2729320) is phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate.
What is the SMILES notation for phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate?
The canonical SMILES for phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate is O=C(NC(Oc1ccccc1)(C(F)(F)F)C(F)(F)F)Oc1ccccc1.
What is the InChIKey of phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate?
The InChIKey is BRXSGDGDCMNLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO3/c17-15(18,19)14(16(20,21)22,26-12-9-5-2-6-10-12)23-13(24)25-11-7-3-1-4-8-11/h1-10H,(H,23,24).
What are the key properties of phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate?
phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate has a molecular weight of 379.26 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate is sourced from PubChem (CID 2729320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).