(2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine

C7H4BrClF3N — CID 117110804

IUPAC(2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine
SMILESNCc1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C7H4BrClF3N/c8-3-2(1-13)5(10)7(12)4(9)6(3)11/h1,13H2
InChIKeyXDNJBIVSYIEKBA-UHFFFAOYSA-N
MW274.47 g/mol
LogP2.98
Rot. Bonds1

About (2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine

(2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine (PubChem CID 117110804) has the molecular formula C7H4BrClF3N and a molecular weight of 274.47 g/mol. Its IUPAC name is (2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine.

Molecular Properties

Compound Name(2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine
PubChem CID117110804
Molecular FormulaC7H4BrClF3N
Molecular Weight274.47 g/mol
Exact Mass272.92
IUPAC Name(2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine
SMILESNCc1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C7H4BrClF3N/c8-3-2(1-13)5(10)7(12)4(9)6(3)11/h1,13H2
InChIKeyXDNJBIVSYIEKBA-UHFFFAOYSA-N
XLogP2.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine?
The IUPAC name of (2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine (CID 117110804) is (2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine.
What is the SMILES notation for (2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine?
The canonical SMILES for (2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine is NCc1c(F)c(F)c(Cl)c(F)c1Br.
What is the InChIKey of (2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine?
The InChIKey is XDNJBIVSYIEKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClF3N/c8-3-2(1-13)5(10)7(12)4(9)6(3)11/h1,13H2.
What are the key properties of (2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine?
(2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine has a molecular weight of 274.47 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chloro-3,5,6-trifluorophenyl)methanamine is sourced from PubChem (CID 117110804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).