2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate

C14H15F3N2O4 — CID 94033220

IUPAC2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate
SMILESO=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)OCC(F)(F)F
InChIInChI=1S/C14H15F3N2O4/c15-14(16,17)8-23-13(21)19-10-5-3-9(4-6-10)18-12(20)11-2-1-7-22-11/h3-6,11H,1-2,7-8H2,(H,18,20)(H,19,21)/t11-/m0/s1
InChIKeySWQJLUAPONHILR-NSHDSACASA-N
MW332.28 g/mol
LogP2.91
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate

2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate (PubChem CID 94033220) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate
PubChem CID94033220
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Name2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate
SMILESO=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)OCC(F)(F)F
InChIInChI=1S/C14H15F3N2O4/c15-14(16,17)8-23-13(21)19-10-5-3-9(4-6-10)18-12(20)11-2-1-7-22-11/h3-6,11H,1-2,7-8H2,(H,18,20)(H,19,21)/t11-/m0/s1
InChIKeySWQJLUAPONHILR-NSHDSACASA-N
XLogP2.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[4-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 1245791
2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate
CID 94796306
N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 4878412
(2S)-N-(4-tert-butylphenyl)oxolane-2-carboxamide
CID 8779725
N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide
CID 81341090
N-phenyloxolane-2-carboxamide
CID 3453643
methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 1086797
N-[4-(bromomethyl)phenyl]oxolane-2-carboxamide
CID 114310850
N-[4-(aminomethyl)phenyl]oxane-2-carboxamide
CID 62214191
N-(4-anilinophenyl)oxolane-2-carboxamide
CID 4690010
N-[4-[[2-(methylamino)acetyl]amino]phenyl]oxolane-2-carboxamide
CID 119711447
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]oxolane-2-carboxamide
CID 131950649

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate (CID 94033220) is 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate is O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is SWQJLUAPONHILR-NSHDSACASA-N. The full InChI is InChI=1S/C14H15F3N2O4/c15-14(16,17)8-23-13(21)19-10-5-3-9(4-6-10)18-12(20)11-2-1-7-22-11/h3-6,11H,1-2,7-8H2,(H,18,20)(H,19,21)/t11-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate?
2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 332.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 94033220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).