3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline

C17H21FN2S — CID 63993464

IUPAC3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline
SMILESCc1ccsc1C(C)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C17H21FN2S/c1-12-7-10-21-17(12)13(2)19-14-5-6-16(15(18)11-14)20-8-3-4-9-20/h5-7,10-11,13,19H,3-4,8-9H2,1-2H3
InChIKeyBVBXJCJARHSTRI-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.97
Rot. Bonds4

About 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline

3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline (PubChem CID 63993464) has the molecular formula C17H21FN2S and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline
PubChem CID63993464
Molecular FormulaC17H21FN2S
Molecular Weight304.43 g/mol
Exact Mass304.14
IUPAC Name3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline
SMILESCc1ccsc1C(C)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C17H21FN2S/c1-12-7-10-21-17(12)13(2)19-14-5-6-16(15(18)11-14)20-8-3-4-9-20/h5-7,10-11,13,19H,3-4,8-9H2,1-2H3
InChIKeyBVBXJCJARHSTRI-UHFFFAOYSA-N
XLogP4.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Fluoro-6-[(2-thienylmethyl)amino]benzonitrile
CID 566162
N,N-diethyl-4-{[(2-thienylmethyl)amino]methyl}aniline hydrochloride
CID 2976089
1-(4-Fluorophenyl)-4-[(5-methylthiophen-3-yl)methyl]piperazine
CID 16019107
2-[2-(3-Methylthiophen-2-yl)-2-(propylamino)ethyl]aniline;hydrochloride
CID 45261382
2-ethyl-N-[[5-[(2-ethylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155525206
4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155540663
2-methyl-N-[[5-[(2-methylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155558860
N'-(3-fluorophenyl)-N-(3-methylbutyl)-N-(1-thien-2-ylethyl)thiourea
CID 5160062
2-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N-methylaniline
CID 10061927
4-methyl-N-[(thiophen-2-yl)methyl]aniline
CID 914053
3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155514419
4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline
CID 155518020

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline?
The IUPAC name of 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline (CID 63993464) is 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline is Cc1ccsc1C(C)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline?
The InChIKey is BVBXJCJARHSTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2S/c1-12-7-10-21-17(12)13(2)19-14-5-6-16(15(18)11-14)20-8-3-4-9-20/h5-7,10-11,13,19H,3-4,8-9H2,1-2H3.
What are the key properties of 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline?
3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline has a molecular weight of 304.43 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 63993464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).