tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate

C16H18F3NO3 — CID 168909301

IUPACtert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)23-14(21)20-8-7-12(10-20)11-5-4-6-13(9-11)22-16(17,18)19/h4-6,9-10H,7-8H2,1-3H3
InChIKeyIDQXBHSUIPFRDR-UHFFFAOYSA-N
MW329.32 g/mol
LogP4.57
Rot. Bonds2

About tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 168909301) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID168909301
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nametert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)23-14(21)20-8-7-12(10-20)11-5-4-6-13(9-11)22-16(17,18)19/h4-6,9-10H,7-8H2,1-3H3
InChIKeyIDQXBHSUIPFRDR-UHFFFAOYSA-N
XLogP4.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid
CID 71051811
2-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514248
tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 177118815
tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 156743217
tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate
CID 90406004
tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate
CID 123544531
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
ethane;3-(trifluoromethoxy)phenol
CID 143201974
3-fluoro-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 134631215
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336
tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate
CID 172835209
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate (CID 168909301) is tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=C(c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is IDQXBHSUIPFRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-15(2,3)23-14(21)20-8-7-12(10-20)11-5-4-6-13(9-11)22-16(17,18)19/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 168909301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).