N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline

C14H16BrFN2S — CID 54984847

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
SMILESCNCc1ccc(N(C)Cc2cc(Br)cs2)c(F)c1
InChIInChI=1S/C14H16BrFN2S/c1-17-7-10-3-4-14(13(16)5-10)18(2)8-12-6-11(15)9-19-12/h3-6,9,17H,7-8H2,1-2H3
InChIKeyVPUZDIGKYXSNEQ-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.01
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline

N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline (PubChem CID 54984847) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
PubChem CID54984847
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
SMILESCNCc1ccc(N(C)Cc2cc(Br)cs2)c(F)c1
InChIInChI=1S/C14H16BrFN2S/c1-17-7-10-3-4-14(13(16)5-10)18(2)8-12-6-11(15)9-19-12/h3-6,9,17H,7-8H2,1-2H3
InChIKeyVPUZDIGKYXSNEQ-UHFFFAOYSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 54984895
2-fluoro-N-(furan-3-ylmethyl)-N-methyl-4-(methylaminomethyl)aniline
CID 61422400
4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline
CID 54984893
2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63059851
1-[2-fluoro-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-2-ol
CID 79389415
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891772
2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methylaniline
CID 63787358
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 47281438
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline
CID 107932817
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline
CID 63552121
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 43528450
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline (CID 54984847) is N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline is CNCc1ccc(N(C)Cc2cc(Br)cs2)c(F)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline?
The InChIKey is VPUZDIGKYXSNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c1-17-7-10-3-4-14(13(16)5-10)18(2)8-12-6-11(15)9-19-12/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline?
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline has a molecular weight of 343.27 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline is sourced from PubChem (CID 54984847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).