N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline

C14H18F3NO2 — CID 82834997

IUPACN-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline
SMILESCC1CCC(CNc2ccc(OCC(F)(F)F)cc2)O1
InChIInChI=1S/C14H18F3NO2/c1-10-2-5-13(20-10)8-18-11-3-6-12(7-4-11)19-9-14(15,16)17/h3-4,6-7,10,13,18H,2,5,8-9H2,1H3
InChIKeyGKSCFGXBUTXWQG-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.61
Rot. Bonds5

About N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline

N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline (PubChem CID 82834997) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline
PubChem CID82834997
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC NameN-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline
SMILESCC1CCC(CNc2ccc(OCC(F)(F)F)cc2)O1
InChIInChI=1S/C14H18F3NO2/c1-10-2-5-13(20-10)8-18-11-3-6-12(7-4-11)19-9-14(15,16)17/h3-4,6-7,10,13,18H,2,5,8-9H2,1H3
InChIKeyGKSCFGXBUTXWQG-UHFFFAOYSA-N
XLogP3.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline (CID 82834997) is N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline is CC1CCC(CNc2ccc(OCC(F)(F)F)cc2)O1.
What is the InChIKey of N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is GKSCFGXBUTXWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-10-2-5-13(20-10)8-18-11-3-6-12(7-4-11)19-9-14(15,16)17/h3-4,6-7,10,13,18H,2,5,8-9H2,1H3.
What are the key properties of N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline?
N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 289.30 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 82834997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).