2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine

C18H18FN3S — CID 23286918

IUPAC2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2cscc2CNCc2cccc(F)c2)c1
InChIInChI=1S/C18H18FN3S/c19-14-3-1-2-12(6-14)8-22-9-13-10-23-11-17(13)16-7-15(20)4-5-18(16)21/h1-7,10-11,22H,8-9,20-21H2
InChIKeyKUDGJHRFHDMXEN-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.01
Rot. Bonds5

About 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine

2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine (PubChem CID 23286918) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
PubChem CID23286918
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2cscc2CNCc2cccc(F)c2)c1
InChIInChI=1S/C18H18FN3S/c19-14-3-1-2-12(6-14)8-22-9-13-10-23-11-17(13)16-7-15(20)4-5-18(16)21/h1-7,10-11,22H,8-9,20-21H2
InChIKeyKUDGJHRFHDMXEN-UHFFFAOYSA-N
XLogP4.01
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine 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-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
CID 23286899
3-[[(2,4-difluorophenyl)methylamino]methyl]aniline
CID 115211908
N-[(2,3-difluorophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43658821
1-(3-fluorophenyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 43432996
N-[(5-bromofuran-2-yl)methyl]-1-(3-fluorophenyl)methanamine
CID 43123260
5-amino-2-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43256679
1-(3-fluorophenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 28668397
2,2-difluoro-N-[(3-fluorophenyl)methyl]ethanamine
CID 60921890
6-[[(3-fluorophenyl)methylamino]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-amine
CID 134502855
2-[(3-fluorophenyl)methylamino]ethanol
CID 10866749
2-[(3-fluorophenyl)methyl]aniline
CID 105453525
2-[(3-fluorophenyl)methylamino]acetaldehyde
CID 115222993

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine?
The IUPAC name of 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine (CID 23286918) is 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine?
The canonical SMILES for 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine is Nc1ccc(N)c(-c2cscc2CNCc2cccc(F)c2)c1.
What is the InChIKey of 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine?
The InChIKey is KUDGJHRFHDMXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c19-14-3-1-2-12(6-14)8-22-9-13-10-23-11-17(13)16-7-15(20)4-5-18(16)21/h1-7,10-11,22H,8-9,20-21H2.
What are the key properties of 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine?
2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine has a molecular weight of 327.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine is sourced from PubChem (CID 23286918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).