4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline

C17H13FN2O2S — CID 9030786

IUPAC4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)ccc1N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C17H13FN2O2S/c18-13-8-9-14(15(11-13)20(21)22)19-17(16-7-4-10-23-16)12-5-2-1-3-6-12/h1-11,17,19H/t17-/m0/s1
InChIKeyRCVLXDZTHQUTRR-KRWDZBQOSA-N
MW328.37 g/mol
LogP5.00
Rot. Bonds5

About 4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline

4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline (PubChem CID 9030786) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline
PubChem CID9030786
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)ccc1N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C17H13FN2O2S/c18-13-8-9-14(15(11-13)20(21)22)19-17(16-7-4-10-23-16)12-5-2-1-3-6-12/h1-11,17,19H/t17-/m0/s1
InChIKeyRCVLXDZTHQUTRR-KRWDZBQOSA-N
XLogP5.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 55.00
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

2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 43805017
2,6-dinitro-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 2804456
N-benzyl-3-nitrothiophen-2-amine
CID 2821118
N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline
CID 134589341
N-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline
CID 134589618
4-(4-fluorophenyl)-2-thiophen-2-yl-2,3-dihydro-1H-1,5-benzodiazepine
CID 139219662
2-(4-Methylthiobenzyl)amino-5-fluoronitrobenzene
CID 14952980
N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-N-[1-(thiophen-2-yl)ethyl]amine
CID 18334192
1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine
CID 18334253
N-[1-(3,4-Difluorophenyl)ethyl]-N-[(3-nitrophenyl)-(thiophen-2-yl)methyl}amine
CID 18347069
2-[(5-Fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 69215077
2-[[2-[2-Nitro-4-(trifluoromethyl)anilino]phenyl]methyl]thiophene-3-carbonitrile
CID 69714075

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline?
The IUPAC name of 4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline (CID 9030786) is 4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline is O=[N+]([O-])c1cc(F)ccc1N[C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of 4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline?
The InChIKey is RCVLXDZTHQUTRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c18-13-8-9-14(15(11-13)20(21)22)19-17(16-7-4-10-23-16)12-5-2-1-3-6-12/h1-11,17,19H/t17-/m0/s1.
What are the key properties of 4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline?
4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline has a molecular weight of 328.37 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]aniline is sourced from PubChem (CID 9030786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).