N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine

C13H13BrFNS — CID 54942400

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
SMILESCN(Cc1cccc(F)c1)Cc1cc(Br)cs1
InChIInChI=1S/C13H13BrFNS/c1-16(8-13-6-11(14)9-17-13)7-10-3-2-4-12(15)5-10/h2-6,9H,7-8H2,1H3
InChIKeyKXWKOIYWVPFLFP-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.28
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine

N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine (PubChem CID 54942400) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
PubChem CID54942400
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
SMILESCN(Cc1cccc(F)c1)Cc1cc(Br)cs1
InChIInChI=1S/C13H13BrFNS/c1-16(8-13-6-11(14)9-17-13)7-10-3-2-4-12(15)5-10/h2-6,9H,7-8H2,1H3
InChIKeyKXWKOIYWVPFLFP-UHFFFAOYSA-N
XLogP4.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline
CID 63189170
[5-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorophenyl]methanamine
CID 107878267
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183
N-[(4-bromothiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-methylmethanamine
CID 63458325
1-(3-bromophenyl)-N-methyl-N-(thiophen-2-ylmethyl)methanamine
CID 60646316
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
CID 115212023
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
N'-[(3-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62418448
2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 114048491
5-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377918
1-(3-bromothiophen-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 62050577
2,2,2-trifluoro-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 115257984

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine (CID 54942400) is N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine is CN(Cc1cccc(F)c1)Cc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine?
The InChIKey is KXWKOIYWVPFLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-16(8-13-6-11(14)9-17-13)7-10-3-2-4-12(15)5-10/h2-6,9H,7-8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine has a molecular weight of 314.22 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 54942400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).