[3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate

C13H13F6NO2 — CID 87064525

IUPAC[3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate
SMILESCCC(c1cccc(OC(=O)NC)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO2/c1-3-11(12(14,15)16,13(17,18)19)8-5-4-6-9(7-8)22-10(21)20-2/h4-7H,3H2,1-2H3,(H,20,21)
InChIKeyBCFGXJGLQSIEBZ-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.18
Rot. Bonds3

About [3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate

[3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate (PubChem CID 87064525) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is [3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate
PubChem CID87064525
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Name[3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate
SMILESCCC(c1cccc(OC(=O)NC)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO2/c1-3-11(12(14,15)16,13(17,18)19)8-5-4-6-9(7-8)22-10(21)20-2/h4-7H,3H2,1-2H3,(H,20,21)
InChIKeyBCFGXJGLQSIEBZ-UHFFFAOYSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate
CID 87064360
[3-(2-aminopropan-2-yl)phenyl] N-methylcarbamate;iodomethane
CID 23621749
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
(3-diethylarsanylphenyl) N-methylcarbamate;iodomethane
CID 23621975
(3-isocyanophenyl) N-methylcarbamate
CID 54081257
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
(3-dimethylarsanylphenyl) N-methylcarbamate;iodomethane
CID 45050248
methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate
CID 88837108
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
(3-tert-butyl-5-methylphenyl) N-methylcarbamate
CID 23274278

Frequently Asked Questions

What is the IUPAC name of [3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate (CID 87064525) is [3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate is CCC(c1cccc(OC(=O)NC)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate?
The InChIKey is BCFGXJGLQSIEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-3-11(12(14,15)16,13(17,18)19)8-5-4-6-9(7-8)22-10(21)20-2/h4-7H,3H2,1-2H3,(H,20,21).
What are the key properties of [3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate?
[3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate has a molecular weight of 329.24 g/mol, XLogP of 4.18, 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-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl] N-methylcarbamate is sourced from PubChem (CID 87064525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).