[3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate

C13H11F8NO2 — CID 87064360

IUPAC[3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(C(C)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H11F8NO2/c1-10(12(16,17)18,11(14,15)13(19,20)21)7-4-3-5-8(6-7)24-9(23)22-2/h3-6H,1-2H3,(H,22,23)
InChIKeyCBTJYCRTPSJRLC-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.42
Rot. Bonds3

About [3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate

[3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate (PubChem CID 87064360) has the molecular formula C13H11F8NO2 and a molecular weight of 365.22 g/mol. Its IUPAC name is [3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate
PubChem CID87064360
Molecular FormulaC13H11F8NO2
Molecular Weight365.22 g/mol
Exact Mass365.07
IUPAC Name[3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(C(C)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H11F8NO2/c1-10(12(16,17)18,11(14,15)13(19,20)21)7-4-3-5-8(6-7)24-9(23)22-2/h3-6H,1-2H3,(H,22,23)
InChIKeyCBTJYCRTPSJRLC-UHFFFAOYSA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate
CID 87064525
[3-(2-aminopropan-2-yl)phenyl] N-methylcarbamate;iodomethane
CID 23621749
(3-isocyanophenyl) N-methylcarbamate
CID 54081257
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
(3-tert-butyl-5-methylphenyl) N-methylcarbamate
CID 23274278
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate
CID 156763880
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
(3-dimethylarsanylphenyl) N-methylcarbamate;iodomethane
CID 45050248
[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 54156007

Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate?
The IUPAC name of [3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate (CID 87064360) is [3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate.
What is the SMILES notation for [3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate?
The canonical SMILES for [3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(C(C)(C(F)(F)F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate?
The InChIKey is CBTJYCRTPSJRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F8NO2/c1-10(12(16,17)18,11(14,15)13(19,20)21)7-4-3-5-8(6-7)24-9(23)22-2/h3-6H,1-2H3,(H,22,23).
What are the key properties of [3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate?
[3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate has a molecular weight of 365.22 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate is sourced from PubChem (CID 87064360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).