N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine

C13H15F3N2O3 — CID 82000897

IUPACN-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine
SMILESCCNC1CC(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15F3N2O3/c1-2-17-9-6-10(7-9)21-12-4-3-8(13(14,15)16)5-11(12)18(19)20/h3-5,9-10,17H,2,6-7H2,1H3
InChIKeyQLWKRQBPVNHIIM-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.13
Rot. Bonds5

About N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine

N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine (PubChem CID 82000897) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine
PubChem CID82000897
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC NameN-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine
SMILESCCNC1CC(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15F3N2O3/c1-2-17-9-6-10(7-9)21-12-4-3-8(13(14,15)16)5-11(12)18(19)20/h3-5,9-10,17H,2,6-7H2,1H3
InChIKeyQLWKRQBPVNHIIM-UHFFFAOYSA-N
XLogP3.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(4-methoxy-2-nitrophenoxy)cyclobutan-1-amine
CID 66358766
methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969482
3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
CID 103013152
trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol
CID 102735560
2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 104673520
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
CID 63199940
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
N-(1-acetylpiperidin-4-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]acetamide
CID 75435434
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine?
The IUPAC name of N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine (CID 82000897) is N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine.
What is the SMILES notation for N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine?
The canonical SMILES for N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine is CCNC1CC(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine?
The InChIKey is QLWKRQBPVNHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-2-17-9-6-10(7-9)21-12-4-3-8(13(14,15)16)5-11(12)18(19)20/h3-5,9-10,17H,2,6-7H2,1H3.
What are the key properties of N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine?
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine has a molecular weight of 304.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine is sourced from PubChem (CID 82000897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).