N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine

C14H15BrFNS — CID 102831664

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
SMILESCc1sc(CNCCc2cccc(F)c2)cc1Br
InChIInChI=1S/C14H15BrFNS/c1-10-14(15)8-13(18-10)9-17-6-5-11-3-2-4-12(16)7-11/h2-4,7-8,17H,5-6,9H2,1H3
InChIKeyKATSGTHPMWGHMD-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.29
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine (PubChem CID 102831664) has the molecular formula C14H15BrFNS and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
PubChem CID102831664
Molecular FormulaC14H15BrFNS
Molecular Weight328.25 g/mol
Exact Mass327.01
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
SMILESCc1sc(CNCCc2cccc(F)c2)cc1Br
InChIInChI=1S/C14H15BrFNS/c1-10-14(15)8-13(18-10)9-17-6-5-11-3-2-4-12(16)7-11/h2-4,7-8,17H,5-6,9H2,1H3
InChIKeyKATSGTHPMWGHMD-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831662
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 106259683
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
CID 102830487
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 102834709
N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine
CID 43777642
2-(3-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 79267953
2,2,2-trifluoro-N-[2-(3-fluorophenyl)ethyl]ethanamine
CID 43566240
5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79544897
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102835122
2-[[2-(3-fluorophenyl)ethylamino]methyl]phenol
CID 43565959
5-bromo-N-[2-(3-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64623680
N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)methanamine
CID 43114066

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine (CID 102831664) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine is Cc1sc(CNCCc2cccc(F)c2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The InChIKey is KATSGTHPMWGHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNS/c1-10-14(15)8-13(18-10)9-17-6-5-11-3-2-4-12(16)7-11/h2-4,7-8,17H,5-6,9H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine has a molecular weight of 328.25 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 102831664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).