N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine

C9H8BrClF3N — CID 60997309

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1cc(Br)ccc1Cl
InChIInChI=1S/C9H8BrClF3N/c10-7-1-2-8(11)6(3-7)4-15-5-9(12,13)14/h1-3,15H,4-5H2
InChIKeyPRFVBXIVQUJLEZ-UHFFFAOYSA-N
MW302.52 g/mol
LogP3.75
Rot. Bonds3

About N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine

N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 60997309) has the molecular formula C9H8BrClF3N and a molecular weight of 302.52 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine
PubChem CID60997309
Molecular FormulaC9H8BrClF3N
Molecular Weight302.52 g/mol
Exact Mass300.95
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1cc(Br)ccc1Cl
InChIInChI=1S/C9H8BrClF3N/c10-7-1-2-8(11)6(3-7)4-15-5-9(12,13)14/h1-3,15H,4-5H2
InChIKeyPRFVBXIVQUJLEZ-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine (CID 60997309) is N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCc1cc(Br)ccc1Cl.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is PRFVBXIVQUJLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3N/c10-7-1-2-8(11)6(3-7)4-15-5-9(12,13)14/h1-3,15H,4-5H2.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine?
N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 302.52 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 60997309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).