N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline

C14H12F2N2O2S — CID 81304481

IUPACN-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NC(c1cccs1)C1CC1
InChIInChI=1S/C14H12F2N2O2S/c15-9-6-10(16)14(11(7-9)18(19)20)17-13(8-3-4-8)12-2-1-5-21-12/h1-2,5-8,13,17H,3-4H2
InChIKeyQJGLZRKQMHPLSX-UHFFFAOYSA-N
MW310.33 g/mol
LogP4.50
Rot. Bonds5

About N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline

N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline (PubChem CID 81304481) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
PubChem CID81304481
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC NameN-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NC(c1cccs1)C1CC1
InChIInChI=1S/C14H12F2N2O2S/c15-9-6-10(16)14(11(7-9)18(19)20)17-13(8-3-4-8)12-2-1-5-21-12/h1-2,5-8,13,17H,3-4H2
InChIKeyQJGLZRKQMHPLSX-UHFFFAOYSA-N
XLogP4.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 54.50
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-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline
CID 43785516
N-[cyclopentyl(thiophen-2-yl)methyl]-2,3,5-trifluoroaniline
CID 63477350
N-[cyclopropyl(thiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 55118586
N-[cyclopropyl(thiophen-2-yl)methyl]-3,4,5-trifluoroaniline
CID 62809644
N-[cyclopropyl(thiophen-2-yl)methyl]-3-fluoro-5-methylaniline
CID 79055355
N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
2,6-dibromo-N-[cyclopropyl(thiophen-2-yl)methyl]aniline
CID 107597366
N-[cyclopropyl(thiophen-2-yl)methyl]-4-fluoro-3-methylaniline
CID 62810181
2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
CID 81310580
4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline
CID 107609695
2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline
CID 81305186
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline?
The IUPAC name of N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline (CID 81304481) is N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline.
What is the SMILES notation for N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline?
The canonical SMILES for N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline is O=[N+]([O-])c1cc(F)cc(F)c1NC(c1cccs1)C1CC1.
What is the InChIKey of N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline?
The InChIKey is QJGLZRKQMHPLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c15-9-6-10(16)14(11(7-9)18(19)20)17-13(8-3-4-8)12-2-1-5-21-12/h1-2,5-8,13,17H,3-4H2.
What are the key properties of N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline?
N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline has a molecular weight of 310.33 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline is sourced from PubChem (CID 81304481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).