3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline

C19H18F2N2S — CID 18334203

IUPAC3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline
SMILESCC(NC(c1cccc(N)c1)c1cccs1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H18F2N2S/c1-12(13-7-8-16(20)17(21)11-13)23-19(18-6-3-9-24-18)14-4-2-5-15(22)10-14/h2-12,19,23H,22H2,1H3
InChIKeyUXNUMFUBVOUQDB-UHFFFAOYSA-N
MW344.43 g/mol
LogP5.05
Rot. Bonds5

About 3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline

3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline (PubChem CID 18334203) has the molecular formula C19H18F2N2S and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline.

Molecular Properties

Compound Name3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline
PubChem CID18334203
Molecular FormulaC19H18F2N2S
Molecular Weight344.43 g/mol
Exact Mass344.12
IUPAC Name3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline
SMILESCC(NC(c1cccc(N)c1)c1cccs1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H18F2N2S/c1-12(13-7-8-16(20)17(21)11-13)23-19(18-6-3-9-24-18)14-4-2-5-15(22)10-14/h2-12,19,23H,22H2,1H3
InChIKeyUXNUMFUBVOUQDB-UHFFFAOYSA-N
XLogP5.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.43
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 43722970
(1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81353521
3-[(4-fluorophenyl)-[1-(3-fluorophenyl)ethylamino]methyl]aniline
CID 18334236
3-[(4-fluorophenyl)-[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]aniline
CID 70189793
(1R)-N-[1-(3,4-difluorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81368634
1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine
CID 18334253
(1S)-1-(4-bromophenyl)-N-(dithiophen-2-ylmethyl)ethanamine
CID 81356826
1-(3-fluoro-4-methylphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43483467
2-[chloro-(3,4-difluorophenyl)methyl]thiophene
CID 61086178
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutan-2-amine
CID 43131289
3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline
CID 18347046
(1R)-1-(3-bromophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 81372236

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline?
The IUPAC name of 3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline (CID 18334203) is 3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline.
What is the SMILES notation for 3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline?
The canonical SMILES for 3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline is CC(NC(c1cccc(N)c1)c1cccs1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline?
The InChIKey is UXNUMFUBVOUQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2S/c1-12(13-7-8-16(20)17(21)11-13)23-19(18-6-3-9-24-18)14-4-2-5-15(22)10-14/h2-12,19,23H,22H2,1H3.
What are the key properties of 3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline?
3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline has a molecular weight of 344.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline is sourced from PubChem (CID 18334203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).