(3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine

C14H11Br2ClFNO — CID 43095325

IUPAC(3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine
SMILESCOc1c(Br)cc(Cl)cc1C(N)c1cc(Br)ccc1F
InChIInChI=1S/C14H11Br2ClFNO/c1-20-14-10(5-8(17)6-11(14)16)13(19)9-4-7(15)2-3-12(9)18/h2-6,13H,19H2,1H3
InChIKeyXSKIXYRBTTZBTM-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.06
Rot. Bonds3

About (3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine

(3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine (PubChem CID 43095325) has the molecular formula C14H11Br2ClFNO and a molecular weight of 423.51 g/mol. Its IUPAC name is (3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine
PubChem CID43095325
Molecular FormulaC14H11Br2ClFNO
Molecular Weight423.51 g/mol
Exact Mass420.89
IUPAC Name(3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine
SMILESCOc1c(Br)cc(Cl)cc1C(N)c1cc(Br)ccc1F
InChIInChI=1S/C14H11Br2ClFNO/c1-20-14-10(5-8(17)6-11(14)16)13(19)9-4-7(15)2-3-12(9)18/h2-6,13H,19H2,1H3
InChIKeyXSKIXYRBTTZBTM-UHFFFAOYSA-N
XLogP5.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine?
The IUPAC name of (3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine (CID 43095325) is (3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine.
What is the SMILES notation for (3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine?
The canonical SMILES for (3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine is COc1c(Br)cc(Cl)cc1C(N)c1cc(Br)ccc1F.
What is the InChIKey of (3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine?
The InChIKey is XSKIXYRBTTZBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClFNO/c1-20-14-10(5-8(17)6-11(14)16)13(19)9-4-7(15)2-3-12(9)18/h2-6,13H,19H2,1H3.
What are the key properties of (3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine?
(3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine has a molecular weight of 423.51 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-2-fluorophenyl)methanamine is sourced from PubChem (CID 43095325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).