(4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine

C13H13BrFNS — CID 43119697

IUPAC(4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine
SMILESCc1cc(C(N)c2ccc(Br)cc2F)c(C)s1
InChIInChI=1S/C13H13BrFNS/c1-7-5-11(8(2)17-7)13(16)10-4-3-9(14)6-12(10)15/h3-6,13H,16H2,1-2H3
InChIKeyCOTXJHMHSWCECM-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.31
Rot. Bonds2

About (4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine

(4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine (PubChem CID 43119697) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine
PubChem CID43119697
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC Name(4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine
SMILESCc1cc(C(N)c2ccc(Br)cc2F)c(C)s1
InChIInChI=1S/C13H13BrFNS/c1-7-5-11(8(2)17-7)13(16)10-4-3-9(14)6-12(10)15/h3-6,13H,16H2,1-2H3
InChIKeyCOTXJHMHSWCECM-UHFFFAOYSA-N
XLogP4.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine?
The IUPAC name of (4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine (CID 43119697) is (4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine?
The canonical SMILES for (4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine is Cc1cc(C(N)c2ccc(Br)cc2F)c(C)s1.
What is the InChIKey of (4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine?
The InChIKey is COTXJHMHSWCECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-7-5-11(8(2)17-7)13(16)10-4-3-9(14)6-12(10)15/h3-6,13H,16H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine?
(4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine has a molecular weight of 314.22 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine is sourced from PubChem (CID 43119697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).