4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine

C17H18BrF3N2 — CID 70132557

IUPAC4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine
SMILESNCC(c1ccccc1C(F)(F)F)C(N)Cc1ccccc1Br
InChIInChI=1S/C17H18BrF3N2/c18-15-8-4-1-5-11(15)9-16(23)13(10-22)12-6-2-3-7-14(12)17(19,20)21/h1-8,13,16H,9-10,22-23H2
InChIKeyCUYMYLXIKWPLLH-UHFFFAOYSA-N
MW387.24 g/mol
LogP4.08
Rot. Bonds5

About 4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine

4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine (PubChem CID 70132557) has the molecular formula C17H18BrF3N2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine.

Molecular Properties

Compound Name4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine
PubChem CID70132557
Molecular FormulaC17H18BrF3N2
Molecular Weight387.24 g/mol
Exact Mass386.06
IUPAC Name4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine
SMILESNCC(c1ccccc1C(F)(F)F)C(N)Cc1ccccc1Br
InChIInChI=1S/C17H18BrF3N2/c18-15-8-4-1-5-11(15)9-16(23)13(10-22)12-6-2-3-7-14(12)17(19,20)21/h1-8,13,16H,9-10,22-23H2
InChIKeyCUYMYLXIKWPLLH-UHFFFAOYSA-N
XLogP4.08
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine?
The IUPAC name of 4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine (CID 70132557) is 4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine.
What is the SMILES notation for 4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine?
The canonical SMILES for 4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine is NCC(c1ccccc1C(F)(F)F)C(N)Cc1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine?
The InChIKey is CUYMYLXIKWPLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N2/c18-15-8-4-1-5-11(15)9-16(23)13(10-22)12-6-2-3-7-14(12)17(19,20)21/h1-8,13,16H,9-10,22-23H2.
What are the key properties of 4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine?
4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine has a molecular weight of 387.24 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-2-[2-(trifluoromethyl)phenyl]butane-1,3-diamine is sourced from PubChem (CID 70132557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).