[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine

C14H13BrClNS — CID 81275428

IUPAC[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine
SMILESNC(c1ccc(-c2cc(Cl)ccc2Br)s1)C1CC1
InChIInChI=1S/C14H13BrClNS/c15-11-4-3-9(16)7-10(11)12-5-6-13(18-12)14(17)8-1-2-8/h3-8,14H,1-2,17H2
InChIKeyXCMUQTRKZKTUBE-UHFFFAOYSA-N
MW342.69 g/mol
LogP5.24
Rot. Bonds3

About [5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine

[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine (PubChem CID 81275428) has the molecular formula C14H13BrClNS and a molecular weight of 342.69 g/mol. Its IUPAC name is [5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine.

Molecular Properties

Compound Name[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine
PubChem CID81275428
Molecular FormulaC14H13BrClNS
Molecular Weight342.69 g/mol
Exact Mass340.96
IUPAC Name[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine
SMILESNC(c1ccc(-c2cc(Cl)ccc2Br)s1)C1CC1
InChIInChI=1S/C14H13BrClNS/c15-11-4-3-9(16)7-10(11)12-5-6-13(18-12)14(17)8-1-2-8/h3-8,14H,1-2,17H2
InChIKeyXCMUQTRKZKTUBE-UHFFFAOYSA-N
XLogP5.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.69
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine?
The IUPAC name of [5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine (CID 81275428) is [5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine.
What is the SMILES notation for [5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine?
The canonical SMILES for [5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine is NC(c1ccc(-c2cc(Cl)ccc2Br)s1)C1CC1.
What is the InChIKey of [5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine?
The InChIKey is XCMUQTRKZKTUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNS/c15-11-4-3-9(16)7-10(11)12-5-6-13(18-12)14(17)8-1-2-8/h3-8,14H,1-2,17H2.
What are the key properties of [5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine?
[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine has a molecular weight of 342.69 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-cyclopropylmethanamine is sourced from PubChem (CID 81275428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).