(1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine

C15H13BrClF2N — CID 106263607

IUPAC(1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
SMILESC[C@H](NCc1c(F)ccc(Br)c1F)c1cccc(Cl)c1
InChIInChI=1S/C15H13BrClF2N/c1-9(10-3-2-4-11(17)7-10)20-8-12-14(18)6-5-13(16)15(12)19/h2-7,9,20H,8H2,1H3/t9-/m0/s1
InChIKeyCUMFOWJLKLMHBY-VIFPVBQESA-N
MW360.63 g/mol
LogP5.23
Rot. Bonds4

About (1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine

(1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine (PubChem CID 106263607) has the molecular formula C15H13BrClF2N and a molecular weight of 360.63 g/mol. Its IUPAC name is (1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
PubChem CID106263607
Molecular FormulaC15H13BrClF2N
Molecular Weight360.63 g/mol
Exact Mass358.99
IUPAC Name(1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
SMILESC[C@H](NCc1c(F)ccc(Br)c1F)c1cccc(Cl)c1
InChIInChI=1S/C15H13BrClF2N/c1-9(10-3-2-4-11(17)7-10)20-8-12-14(18)6-5-13(16)15(12)19/h2-7,9,20H,8H2,1H3/t9-/m0/s1
InChIKeyCUMFOWJLKLMHBY-VIFPVBQESA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106263274
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263328
(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 106263340
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81372333
(1S)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104979988
N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 114841425
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
(1S)-N-[(4-bromophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 28649443
1-bromo-3-[3-chloro-2-(3-chlorophenyl)propyl]-2,4-difluorobenzene
CID 106273850

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine (CID 106263607) is (1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine is C[C@H](NCc1c(F)ccc(Br)c1F)c1cccc(Cl)c1.
What is the InChIKey of (1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine?
The InChIKey is CUMFOWJLKLMHBY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13BrClF2N/c1-9(10-3-2-4-11(17)7-10)20-8-12-14(18)6-5-13(16)15(12)19/h2-7,9,20H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine?
(1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine has a molecular weight of 360.63 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine is sourced from PubChem (CID 106263607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).