2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate

C14H16F3NO4 — CID 94796306

IUPAC2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate
SMILESO=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)OCC(F)(F)F
InChIInChI=1S/C14H16F3NO4/c15-14(16,17)9-22-13(19)18-10-3-5-11(6-4-10)21-8-12-2-1-7-20-12/h3-6,12H,1-2,7-9H2,(H,18,19)/t12-/m0/s1
InChIKeyRQEDHLZTGAIREO-LBPRGKRZSA-N
MW319.28 g/mol
LogP3.36
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate

2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate (PubChem CID 94796306) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate
PubChem CID94796306
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate
SMILESO=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)OCC(F)(F)F
InChIInChI=1S/C14H16F3NO4/c15-14(16,17)9-22-13(19)18-10-3-5-11(6-4-10)21-8-12-2-1-7-20-12/h3-6,12H,1-2,7-9H2,(H,18,19)/t12-/m0/s1
InChIKeyRQEDHLZTGAIREO-LBPRGKRZSA-N
XLogP3.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(oxolan-2-ylmethoxy)-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 16580872
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate
CID 94033220
4-[[(2S)-oxolan-2-yl]methoxy]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7987635
4-(oxolan-2-ylmethoxy)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 4795558
N-[4-(oxolan-2-ylmethoxy)phenyl]cyclobutanecarboxamide
CID 47251152
4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzamide
CID 4786441
4-amino-N-[4-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119283533
1-amino-N-[4-(oxolan-2-ylmethoxy)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119283523
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
2-(tert-butylamino)-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54813717
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate (CID 94796306) is 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate is O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate?
The InChIKey is RQEDHLZTGAIREO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16F3NO4/c15-14(16,17)9-22-13(19)18-10-3-5-11(6-4-10)21-8-12-2-1-7-20-12/h3-6,12H,1-2,7-9H2,(H,18,19)/t12-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate?
2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate has a molecular weight of 319.28 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate is sourced from PubChem (CID 94796306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).