3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine

C14H11FN2O3S — CID 62368707

IUPAC3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1csc(COc2ccc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H11FN2O3S/c15-11-3-4-14(13(7-11)17(18)19)20-8-12-6-10(9-21-12)2-1-5-16/h3-4,6-7,9H,5,8,16H2
InChIKeyWRWAUOWLAJRPFU-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.68
Rot. Bonds4

About 3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine

3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 62368707) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID62368707
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1csc(COc2ccc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H11FN2O3S/c15-11-3-4-14(13(7-11)17(18)19)20-8-12-6-10(9-21-12)2-1-5-16/h3-4,6-7,9H,5,8,16H2
InChIKeyWRWAUOWLAJRPFU-UHFFFAOYSA-N
XLogP2.68
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 81268719
3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 65431872
4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620593
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
[5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614218
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
[3-fluoro-5-(4-fluoro-2-nitrophenoxy)phenyl]methanamine
CID 106531299
1-[(4-fluoro-2-nitrophenoxy)methyl]cyclopentan-1-amine
CID 64573109
3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 55245412
[5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine
CID 114857139
3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 62112289

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (CID 62368707) is 3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is NCC#Cc1csc(COc2ccc(F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is WRWAUOWLAJRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c15-11-3-4-14(13(7-11)17(18)19)20-8-12-6-10(9-21-12)2-1-5-16/h3-4,6-7,9H,5,8,16H2.
What are the key properties of 3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 306.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 62368707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).