(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine

C13H13FN2O2S — CID 81408094

IUPAC(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESC[C@@H](NCc1cc(F)ccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C13H13FN2O2S/c1-9(13-3-2-6-19-13)15-8-10-7-11(14)4-5-12(10)16(17)18/h2-7,9,15H,8H2,1H3/t9-/m1/s1
InChIKeyDHHGKFHDRBJWOE-SECBINFHSA-N
MW280.32 g/mol
LogP3.65
Rot. Bonds5

About (1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine

(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 81408094) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is (1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID81408094
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESC[C@@H](NCc1cc(F)ccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C13H13FN2O2S/c1-9(13-3-2-6-19-13)15-8-10-7-11(14)4-5-12(10)16(17)18/h2-7,9,15H,8H2,1H3/t9-/m1/s1
InChIKeyDHHGKFHDRBJWOE-SECBINFHSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.65
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

(1R)-N-[(5-fluoro-2-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 105371284
(1S)-1-(2-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81378356
(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
CID 114416580
N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43223478
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine
CID 63012971
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
2-(5-fluoro-2-nitrophenoxy)-N-(1-thiophen-2-ylethyl)acetamide
CID 78484094
2-(5-fluoro-2-nitrophenoxy)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7438328

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine (CID 81408094) is (1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine is C[C@@H](NCc1cc(F)ccc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of (1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is DHHGKFHDRBJWOE-SECBINFHSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-9(13-3-2-6-19-13)15-8-10-7-11(14)4-5-12(10)16(17)18/h2-7,9,15H,8H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 280.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 81408094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).