N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline

C12H9F3N2O4 — CID 43760615

IUPACN-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)21-9-3-1-8(2-4-9)16-7-10-5-6-11(20-10)17(18)19/h1-6,16H,7H2
InChIKeyGNAWQDKMKSHURS-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.70
Rot. Bonds5

About N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 43760615) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID43760615
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC NameN-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)21-9-3-1-8(2-4-9)16-7-10-5-6-11(20-10)17(18)19/h1-6,16H,7H2
InChIKeyGNAWQDKMKSHURS-UHFFFAOYSA-N
XLogP3.70
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[[4-(trifluoromethoxy)anilino]methyl]furan-2-yl]methanol
CID 64578774
4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43764272
6-bromo-N-[(5-nitrofuran-2-yl)methyl]naphthalen-2-amine
CID 81266383
N,N-dimethyl-4-[(5-nitrofuran-2-yl)methylamino]benzamide
CID 43780630
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104607970
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
2-N,2-N-diethyl-5-N-[(5-nitrofuran-2-yl)methyl]pyridine-2,5-diamine
CID 43783660
methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
CID 43222339
2,4-difluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43763852
N-[4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]phenyl]acetamide
CID 43778935
N-pent-4-ynyl-4-(trifluoromethoxy)aniline
CID 113343827

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline (CID 43760615) is N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline is O=[N+]([O-])c1ccc(CNc2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is GNAWQDKMKSHURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c13-12(14,15)21-9-3-1-8(2-4-9)16-7-10-5-6-11(20-10)17(18)19/h1-6,16H,7H2.
What are the key properties of N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 302.21 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 43760615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).