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

C16H15BrClF2N — CID 106268948

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
SMILESCC(c1ccccc1Cl)N(C)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H15BrClF2N/c1-10(11-5-3-4-6-14(11)18)21(2)9-12-15(19)8-7-13(17)16(12)20/h3-8,10H,9H2,1-2H3
InChIKeyBVVTXTSMIZWDFT-UHFFFAOYSA-N
MW374.66 g/mol
LogP5.57
Rot. Bonds4

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

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine (PubChem CID 106268948) has the molecular formula C16H15BrClF2N and a molecular weight of 374.66 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
PubChem CID106268948
Molecular FormulaC16H15BrClF2N
Molecular Weight374.66 g/mol
Exact Mass373.00
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
SMILESCC(c1ccccc1Cl)N(C)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H15BrClF2N/c1-10(11-5-3-4-6-14(11)18)21(2)9-12-15(19)8-7-13(17)16(12)20/h3-8,10H,9H2,1-2H3
InChIKeyBVVTXTSMIZWDFT-UHFFFAOYSA-N
XLogP5.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine (CID 106268948) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine is CC(c1ccccc1Cl)N(C)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine?
The InChIKey is BVVTXTSMIZWDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF2N/c1-10(11-5-3-4-6-14(11)18)21(2)9-12-15(19)8-7-13(17)16(12)20/h3-8,10H,9H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine has a molecular weight of 374.66 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine is sourced from PubChem (CID 106268948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).