N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline

C13H16F3NO2 — CID 115916988

IUPACN-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCC(Nc1ccc(OC(F)(F)F)cc1)C1CCOC1
InChIInChI=1S/C13H16F3NO2/c1-9(10-6-7-18-8-10)17-11-2-4-12(5-3-11)19-13(14,15)16/h2-5,9-10,17H,6-8H2,1H3
InChIKeyZORSPHFTFNSOJB-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.42
Rot. Bonds4

About N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline

N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline (PubChem CID 115916988) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
PubChem CID115916988
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC NameN-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCC(Nc1ccc(OC(F)(F)F)cc1)C1CCOC1
InChIInChI=1S/C13H16F3NO2/c1-9(10-6-7-18-8-10)17-11-2-4-12(5-3-11)19-13(14,15)16/h2-5,9-10,17H,6-8H2,1H3
InChIKeyZORSPHFTFNSOJB-UHFFFAOYSA-N
XLogP3.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107335961
oxolan-3-yl-[4-(trifluoromethoxy)phenyl]methanol
CID 63893773
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolan-3-amine
CID 80716691
4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113350229
4-fluoro-3-methoxy-N-[1-(oxolan-3-yl)ethyl]aniline
CID 114838689
N-[oxolan-3-yl-[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115856447
4-butyl-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115916962
1-[4-[1-(oxolan-3-yl)ethylamino]phenyl]pyrrolidin-2-one
CID 115917242
N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline
CID 63422574
3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline
CID 124628141
N-methyl-1-(oxan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 65331754
(3S)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-3-carboxamide
CID 94824757

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline (CID 115916988) is N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline is CC(Nc1ccc(OC(F)(F)F)cc1)C1CCOC1.
What is the InChIKey of N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline?
The InChIKey is ZORSPHFTFNSOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9(10-6-7-18-8-10)17-11-2-4-12(5-3-11)19-13(14,15)16/h2-5,9-10,17H,6-8H2,1H3.
What are the key properties of N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline?
N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline has a molecular weight of 275.27 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 115916988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).