N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline

C14H13FN2O2S — CID 115595646

IUPACN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCc1cc2c(s1)CCC2
InChIInChI=1S/C14H13FN2O2S/c15-10-4-5-12(13(7-10)17(18)19)16-8-11-6-9-2-1-3-14(9)20-11/h4-7,16H,1-3,8H2
InChIKeyZDZLTWCESUJDLQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.90
Rot. Bonds4

About N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline (PubChem CID 115595646) has the molecular formula C14H13FN2O2S and a molecular weight of 292.33 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline
PubChem CID115595646
Molecular FormulaC14H13FN2O2S
Molecular Weight292.33 g/mol
Exact Mass292.07
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCc1cc2c(s1)CCC2
InChIInChI=1S/C14H13FN2O2S/c15-10-4-5-12(13(7-10)17(18)19)16-8-11-6-9-2-1-3-14(9)20-11/h4-7,16H,1-3,8H2
InChIKeyZDZLTWCESUJDLQ-UHFFFAOYSA-N
XLogP3.90
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.90
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-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 61209142
5-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 115469621
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43685252
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile
CID 104717738
4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline
CID 61208190
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-2-nitroaniline
CID 105357843
4-fluoro-2-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62328916
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline?
The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline (CID 115595646) is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(F)ccc1NCc1cc2c(s1)CCC2.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline?
The InChIKey is ZDZLTWCESUJDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c15-10-4-5-12(13(7-10)17(18)19)16-8-11-6-9-2-1-3-14(9)20-11/h4-7,16H,1-3,8H2.
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline?
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline has a molecular weight of 292.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline is sourced from PubChem (CID 115595646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).