N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine

C16H19BrFNOS — CID 115955214

IUPACN-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(F)c1OCc1cc(Br)cs1
InChIInChI=1S/C16H19BrFNOS/c1-16(2,3)19-8-11-5-4-6-14(18)15(11)20-9-13-7-12(17)10-21-13/h4-7,10,19H,8-9H2,1-3H3
InChIKeyCTUVGWOTUDJKMN-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.12
Rot. Bonds5

About N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine

N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine (PubChem CID 115955214) has the molecular formula C16H19BrFNOS and a molecular weight of 372.30 g/mol. Its IUPAC name is N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
PubChem CID115955214
Molecular FormulaC16H19BrFNOS
Molecular Weight372.30 g/mol
Exact Mass371.04
IUPAC NameN-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(F)c1OCc1cc(Br)cs1
InChIInChI=1S/C16H19BrFNOS/c1-16(2,3)19-8-11-5-4-6-14(18)15(11)20-9-13-7-12(17)10-21-13/h4-7,10,19H,8-9H2,1-3H3
InChIKeyCTUVGWOTUDJKMN-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-2-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 112610717
N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 63056052
N-[[3-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 115955154
N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]ethanamine
CID 63498834
N-[(5-fluoronaphthalen-1-yl)methyl]-2-methylpropan-2-amine
CID 164935784
N-[[3-fluoro-2-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115955206
N-[[3-fluoro-2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 112610713
4-bromo-2-[(2,6-dimethylphenoxy)methyl]thiophene
CID 63457355
1-[2-[(tert-butylamino)methyl]-6-fluorophenoxy]propan-2-ol
CID 112610710
N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63059944
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891772
methyl 2-[2-[(tert-butylamino)methyl]-6-fluorophenoxy]acetate
CID 112610729

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine (CID 115955214) is N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccc(F)c1OCc1cc(Br)cs1.
What is the InChIKey of N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is CTUVGWOTUDJKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNOS/c1-16(2,3)19-8-11-5-4-6-14(18)15(11)20-9-13-7-12(17)10-21-13/h4-7,10,19H,8-9H2,1-3H3.
What are the key properties of N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine?
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 372.30 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 115955214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).