N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline

C12H10ClFN2O2S — CID 80752826

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline
SMILESCN(Cc1ccc(Cl)s1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClFN2O2S/c1-15(7-11-2-3-12(13)19-11)9-4-8(14)5-10(6-9)16(17)18/h2-6H,7H2,1H3
InChIKeyGGAPXVUUGGUMDV-UHFFFAOYSA-N
MW300.74 g/mol
LogP4.09
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline

N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline (PubChem CID 80752826) has the molecular formula C12H10ClFN2O2S and a molecular weight of 300.74 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline
PubChem CID80752826
Molecular FormulaC12H10ClFN2O2S
Molecular Weight300.74 g/mol
Exact Mass300.01
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline
SMILESCN(Cc1ccc(Cl)s1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClFN2O2S/c1-15(7-11-2-3-12(13)19-11)9-4-8(14)5-10(6-9)16(17)18/h2-6H,7H2,1H3
InChIKeyGGAPXVUUGGUMDV-UHFFFAOYSA-N
XLogP4.09
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.09
H-Bond Donors ≤ 50
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

3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline
CID 80752921
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
CID 104613559
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
5-N-[(5-chlorothiophen-2-yl)methyl]-5-N-methylpyridine-3,5-diamine
CID 104533337
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
CID 60651614
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
CID 62136632
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol
CID 63371163
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680930
N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
CID 18095294

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline (CID 80752826) is N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline is CN(Cc1ccc(Cl)s1)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline?
The InChIKey is GGAPXVUUGGUMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2S/c1-15(7-11-2-3-12(13)19-11)9-4-8(14)5-10(6-9)16(17)18/h2-6H,7H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline?
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline has a molecular weight of 300.74 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline is sourced from PubChem (CID 80752826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).