N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline

C12H11BrFNOS — CID 114838312

IUPACN-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2sccc2Br)ccc1F
InChIInChI=1S/C12H11BrFNOS/c1-16-11-6-8(2-3-10(11)14)15-7-12-9(13)4-5-17-12/h2-6,15H,7H2,1H3
InChIKeyIZIQQSIFXISNEW-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.27
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline

N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline (PubChem CID 114838312) has the molecular formula C12H11BrFNOS and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline
PubChem CID114838312
Molecular FormulaC12H11BrFNOS
Molecular Weight316.20 g/mol
Exact Mass314.97
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2sccc2Br)ccc1F
InChIInChI=1S/C12H11BrFNOS/c1-16-11-6-8(2-3-10(11)14)15-7-12-9(13)4-5-17-12/h2-6,15H,7H2,1H3
InChIKeyIZIQQSIFXISNEW-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide
CID 115380061
N-[(2-bromo-3-fluorophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114839488
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
N-[(3-bromothiophen-2-yl)methyl]-1-(5-chloro-2-methoxyphenyl)methanamine
CID 78943520
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 114839278
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
CID 102852725
N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline
CID 63487819

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline (CID 114838312) is N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline is COc1cc(NCc2sccc2Br)ccc1F.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline?
The InChIKey is IZIQQSIFXISNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNOS/c1-16-11-6-8(2-3-10(11)14)15-7-12-9(13)4-5-17-12/h2-6,15H,7H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline?
N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline has a molecular weight of 316.20 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline is sourced from PubChem (CID 114838312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).