N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine

C14H15FN2O2S — CID 115980528

IUPACN-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine
SMILESCCc1ccsc1CNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15FN2O2S/c1-2-11-3-4-20-14(11)9-16-8-10-5-12(15)7-13(6-10)17(18)19/h3-7,16H,2,8-9H2,1H3
InChIKeyVWPWOEAENDJSMM-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.65
Rot. Bonds6

About N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine

N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine (PubChem CID 115980528) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine
PubChem CID115980528
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC NameN-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine
SMILESCCc1ccsc1CNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15FN2O2S/c1-2-11-3-4-20-14(11)9-16-8-10-5-12(15)7-13(6-10)17(18)19/h3-7,16H,2,8-9H2,1H3
InChIKeyVWPWOEAENDJSMM-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-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667
N-[(3-ethylthiophen-2-yl)methyl]-1-(2-fluoro-4-methoxyphenyl)methanamine
CID 102876507
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
N-[(3-ethylthiophen-2-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103437925

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine?
The IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine (CID 115980528) is N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine.
What is the SMILES notation for N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine?
The canonical SMILES for N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine is CCc1ccsc1CNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine?
The InChIKey is VWPWOEAENDJSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-2-11-3-4-20-14(11)9-16-8-10-5-12(15)7-13(6-10)17(18)19/h3-7,16H,2,8-9H2,1H3.
What are the key properties of N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine?
N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)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 N-[(3-ethylthiophen-2-yl)methyl]-1-(3-fluoro-5-nitrophenyl)methanamine is sourced from PubChem (CID 115980528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).