N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine

C14H14BrClFNS — CID 43497043

IUPACN-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)s1)c1cc(F)ccc1Br
InChIInChI=1S/C14H14BrClFNS/c1-2-7-18-14(12-5-6-13(16)19-12)10-8-9(17)3-4-11(10)15/h3-6,8,14,18H,2,7H2,1H3
InChIKeyJOWNTUABDBDMQH-UHFFFAOYSA-N
MW362.70 g/mol
LogP5.39
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine

N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine (PubChem CID 43497043) has the molecular formula C14H14BrClFNS and a molecular weight of 362.70 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
PubChem CID43497043
Molecular FormulaC14H14BrClFNS
Molecular Weight362.70 g/mol
Exact Mass360.97
IUPAC NameN-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)s1)c1cc(F)ccc1Br
InChIInChI=1S/C14H14BrClFNS/c1-2-7-18-14(12-5-6-13(16)19-12)10-8-9(17)3-4-11(10)15/h3-6,8,14,18H,2,7H2,1H3
InChIKeyJOWNTUABDBDMQH-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.70
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 43495349
N-[(2-bromo-5-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 43497695
N-[(5-chlorothiophen-2-yl)-(5-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 105045996
N-[(2-bromo-5-methylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 81110691
N-[(4-bromo-5-chlorothiophen-2-yl)-(2-bromo-4-fluorophenyl)methyl]propan-1-amine
CID 102828790
N-[(2-bromo-5-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 43488446
N-[(5-fluoro-2-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 63048599
N-[(2-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 81109636
N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657731
N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130545
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115805273
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395392

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine (CID 43497043) is N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)s1)c1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is JOWNTUABDBDMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFNS/c1-2-7-18-14(12-5-6-13(16)19-12)10-8-9(17)3-4-11(10)15/h3-6,8,14,18H,2,7H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 362.70 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 43497043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).