tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate

C18H23F3N2O4 — CID 87046246

IUPACtert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)C1CCOCC1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(25)23-13-5-4-12(18(19,20)21)10-14(13)22-15(24)11-6-8-26-9-7-11/h4-5,10-11H,6-9H2,1-3H3,(H,22,24)(H,23,25)
InChIKeySXXRBCANXZELCO-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 87046246) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
PubChem CID87046246
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Nametert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)C1CCOCC1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(25)23-13-5-4-12(18(19,20)21)10-14(13)22-15(24)11-6-8-26-9-7-11/h4-5,10-11H,6-9H2,1-3H3,(H,22,24)(H,23,25)
InChIKeySXXRBCANXZELCO-UHFFFAOYSA-N
XLogP4.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 60557557
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 115911377
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-[2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 60557656
N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide
CID 139512712
N-[4-amino-2-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 62905996
tert-butyl N-[2-(oxan-4-ylmethylamino)phenyl]carbamate
CID 107240362
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
1-ethylsulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55394229
tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970365
[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174544278
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
CID 51192645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate (CID 87046246) is tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)C1CCOCC1.
What is the InChIKey of tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SXXRBCANXZELCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(25)23-13-5-4-12(18(19,20)21)10-14(13)22-15(24)11-6-8-26-9-7-11/h4-5,10-11H,6-9H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 388.39 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 87046246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).