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

C14H15FN2O2S — CID 106010790

IUPAC1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
SMILESCCc1ccc(CNCc2cc(F)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H15FN2O2S/c1-2-12-4-5-13(20-12)9-16-8-10-7-11(15)3-6-14(10)17(18)19/h3-7,16H,2,8-9H2,1H3
InChIKeyPBQGUJGXBVWEKX-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.65
Rot. Bonds6

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

1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine (PubChem CID 106010790) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
PubChem CID106010790
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
SMILESCCc1ccc(CNCc2cc(F)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H15FN2O2S/c1-2-12-4-5-13(20-12)9-16-8-10-7-11(15)3-6-14(10)17(18)19/h3-7,16H,2,8-9H2,1H3
InChIKeyPBQGUJGXBVWEKX-UHFFFAOYSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
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

N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(2,5-difluorophenyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 60957947
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43443534
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43443606
N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248080
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 106372537
3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine
CID 65039232

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine (CID 106010790) is 1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine is CCc1ccc(CNCc2cc(F)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine?
The InChIKey is PBQGUJGXBVWEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-2-12-4-5-13(20-12)9-16-8-10-7-11(15)3-6-14(10)17(18)19/h3-7,16H,2,8-9H2,1H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine?
1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine has a molecular weight of 294.35 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 106010790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).