4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline

C15H13BrFN3S — CID 43759717

IUPAC4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline
SMILESCn1ccnc1C(Nc1ccc(Br)cc1F)c1cccs1
InChIInChI=1S/C15H13BrFN3S/c1-20-7-6-18-15(20)14(13-3-2-8-21-13)19-12-5-4-10(16)9-11(12)17/h2-9,14,19H,1H3
InChIKeyXEJUUMKTNVWYFA-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.58
Rot. Bonds4

About 4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline

4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline (PubChem CID 43759717) has the molecular formula C15H13BrFN3S and a molecular weight of 366.26 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline
PubChem CID43759717
Molecular FormulaC15H13BrFN3S
Molecular Weight366.26 g/mol
Exact Mass365.00
IUPAC Name4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline
SMILESCn1ccnc1C(Nc1ccc(Br)cc1F)c1cccs1
InChIInChI=1S/C15H13BrFN3S/c1-20-7-6-18-15(20)14(13-3-2-8-21-13)19-12-5-4-10(16)9-11(12)17/h2-9,14,19H,1H3
InChIKeyXEJUUMKTNVWYFA-UHFFFAOYSA-N
XLogP4.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline
CID 43775963
2-fluoro-5-methyl-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline
CID 43772741
2-bromo-5-chloro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline
CID 81270186
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]hydroxylamine
CID 82685624
4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-fluoroaniline
CID 43759777
2,4-dibromo-N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]aniline
CID 43780865
3-chloro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline
CID 43762036
4-bromo-N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-2-methylaniline
CID 43758801
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43754998
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-1-thiophen-2-ylethanamine
CID 43770265
(1S)-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-1-thiophen-2-ylethanamine
CID 81398838
3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol
CID 43770573

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline?
The IUPAC name of 4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline (CID 43759717) is 4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline.
What is the SMILES notation for 4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline?
The canonical SMILES for 4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline is Cn1ccnc1C(Nc1ccc(Br)cc1F)c1cccs1.
What is the InChIKey of 4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline?
The InChIKey is XEJUUMKTNVWYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3S/c1-20-7-6-18-15(20)14(13-3-2-8-21-13)19-12-5-4-10(16)9-11(12)17/h2-9,14,19H,1H3.
What are the key properties of 4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline?
4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline has a molecular weight of 366.26 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]aniline is sourced from PubChem (CID 43759717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).