2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine

C16H16BrClFN — CID 63496164

IUPAC2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine
SMILESNCC(Cc1cccc(Br)c1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H16BrClFN/c17-14-3-1-2-11(8-14)6-12(10-20)7-13-4-5-15(19)9-16(13)18/h1-5,8-9,12H,6-7,10,20H2
InChIKeyIYROHVNIXRTKHP-UHFFFAOYSA-N
MW356.67 g/mol
LogP4.60
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine

2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine (PubChem CID 63496164) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine
PubChem CID63496164
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine
SMILESNCC(Cc1cccc(Br)c1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H16BrClFN/c17-14-3-1-2-11(8-14)6-12(10-20)7-13-4-5-15(19)9-16(13)18/h1-5,8-9,12H,6-7,10,20H2
InChIKeyIYROHVNIXRTKHP-UHFFFAOYSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.67
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine (CID 63496164) is 2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine is NCC(Cc1cccc(Br)c1)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine?
The InChIKey is IYROHVNIXRTKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c17-14-3-1-2-11(8-14)6-12(10-20)7-13-4-5-15(19)9-16(13)18/h1-5,8-9,12H,6-7,10,20H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine?
2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine has a molecular weight of 356.67 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine is sourced from PubChem (CID 63496164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).