N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine

C13H17FN2O2S — CID 80601304

IUPACN-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESO=[N+]([O-])c1ccc(F)cc1CNCC1CCCCS1
InChIInChI=1S/C13H17FN2O2S/c14-11-4-5-13(16(17)18)10(7-11)8-15-9-12-3-1-2-6-19-12/h4-5,7,12,15H,1-3,6,8-9H2
InChIKeyHAIXUUVDBOCHHV-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.11
Rot. Bonds5

About N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine

N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80601304) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80601304
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC NameN-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESO=[N+]([O-])c1ccc(F)cc1CNCC1CCCCS1
InChIInChI=1S/C13H17FN2O2S/c14-11-4-5-13(16(17)18)10(7-11)8-15-9-12-3-1-2-6-19-12/h4-5,7,12,15H,1-3,6,8-9H2
InChIKeyHAIXUUVDBOCHHV-UHFFFAOYSA-N
XLogP3.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.11
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-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 102615818
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 61058874
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol
CID 63296533
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine
CID 113357136
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline
CID 80613225
N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
CID 62275208
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43443606

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine (CID 80601304) is N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine is O=[N+]([O-])c1ccc(F)cc1CNCC1CCCCS1.
What is the InChIKey of N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is HAIXUUVDBOCHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c14-11-4-5-13(16(17)18)10(7-11)8-15-9-12-3-1-2-6-19-12/h4-5,7,12,15H,1-3,6,8-9H2.
What are the key properties of N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine?
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 284.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80601304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).