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

C13H12BrClFNS — CID 102831662

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
SMILESFc1cccc(CCNCc2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C13H12BrClFNS/c14-12-7-11(18-13(12)15)8-17-5-4-9-2-1-3-10(16)6-9/h1-3,6-7,17H,4-5,8H2
InChIKeyOTDVQQRUAXPCQS-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.64
Rot. Bonds5

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

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine (PubChem CID 102831662) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
PubChem CID102831662
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
SMILESFc1cccc(CCNCc2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C13H12BrClFNS/c14-12-7-11(18-13(12)15)8-17-5-4-9-2-1-3-10(16)6-9/h1-3,6-7,17H,4-5,8H2
InChIKeyOTDVQQRUAXPCQS-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 54.64
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-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831664
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 102830092
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
CID 102830487
N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)methanamine
CID 43114066
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 102836982
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 102837533
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 102835909
2,2,2-trifluoro-N-[2-(3-fluorophenyl)ethyl]ethanamine
CID 43566240
5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79544897
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,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine
CID 43777642

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine (CID 102831662) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine is Fc1cccc(CCNCc2cc(Br)c(Cl)s2)c1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The InChIKey is OTDVQQRUAXPCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c14-12-7-11(18-13(12)15)8-17-5-4-9-2-1-3-10(16)6-9/h1-3,6-7,17H,4-5,8H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine has a molecular weight of 348.67 g/mol, XLogP of 4.64, 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-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 102831662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).