(3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine

C30H30BBrF6N2O2 — CID 160789557

IUPAC(3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine
SMILESCc1cc(-c2cccc(CN)c2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1.NCc1cccc(Br)c1
InChIInChI=1S/C15H14F3N.C8H8BF3O2.C7H8BrN/c1-10-5-13(8-14(6-10)15(16,17)18)12-4-2-3-11(7-12)9-19;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14;8-7-3-1-2-6(4-7)5-9/h2-8H,9,19H2,1H3;2-4,13-14H,1H3;1-4H,5,9H2
InChIKeySBQSHJVAOJCQLD-UHFFFAOYSA-N
MW655.29 g/mol
LogP6.74
Rot. Bonds4

About (3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine

(3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine (PubChem CID 160789557) has the molecular formula C30H30BBrF6N2O2 and a molecular weight of 655.29 g/mol. Its IUPAC name is (3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine.

Molecular Properties

Compound Name(3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine
PubChem CID160789557
Molecular FormulaC30H30BBrF6N2O2
Molecular Weight655.29 g/mol
Exact Mass654.15
IUPAC Name(3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine
SMILESCc1cc(-c2cccc(CN)c2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1.NCc1cccc(Br)c1
InChIInChI=1S/C15H14F3N.C8H8BF3O2.C7H8BrN/c1-10-5-13(8-14(6-10)15(16,17)18)12-4-2-3-11(7-12)9-19;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14;8-7-3-1-2-6(4-7)5-9/h2-8H,9,19H2,1H3;2-4,13-14H,1H3;1-4H,5,9H2
InChIKeySBQSHJVAOJCQLD-UHFFFAOYSA-N
XLogP6.74
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.29
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine?
The IUPAC name of (3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine (CID 160789557) is (3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine.
What is the SMILES notation for (3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine?
The canonical SMILES for (3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine is Cc1cc(-c2cccc(CN)c2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1.NCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine?
The InChIKey is SBQSHJVAOJCQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N.C8H8BF3O2.C7H8BrN/c1-10-5-13(8-14(6-10)15(16,17)18)12-4-2-3-11(7-12)9-19;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14;8-7-3-1-2-6(4-7)5-9/h2-8H,9,19H2,1H3;2-4,13-14H,1H3;1-4H,5,9H2.
What are the key properties of (3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine?
(3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine has a molecular weight of 655.29 g/mol, XLogP of 6.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methanamine;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine is sourced from PubChem (CID 160789557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).