N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C17H11BrF3N3 — CID 129010742

IUPACN-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(Nc2cccc(-c3ccc(Br)cc3)c2)n1
InChIInChI=1S/C17H11BrF3N3/c18-13-6-4-11(5-7-13)12-2-1-3-14(10-12)23-16-22-9-8-15(24-16)17(19,20)21/h1-10H,(H,22,23,24)
InChIKeyNMIVVZMKVAPTCS-UHFFFAOYSA-N
MW394.19 g/mol
LogP5.67
Rot. Bonds3

About N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 129010742) has the molecular formula C17H11BrF3N3 and a molecular weight of 394.19 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID129010742
Molecular FormulaC17H11BrF3N3
Molecular Weight394.19 g/mol
Exact Mass393.01
IUPAC NameN-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(Nc2cccc(-c3ccc(Br)cc3)c2)n1
InChIInChI=1S/C17H11BrF3N3/c18-13-6-4-11(5-7-13)12-2-1-3-14(10-12)23-16-22-9-8-15(24-16)17(19,20)21/h1-10H,(H,22,23,24)
InChIKeyNMIVVZMKVAPTCS-UHFFFAOYSA-N
XLogP5.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.19
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 129010742) is N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1ccnc(Nc2cccc(-c3ccc(Br)cc3)c2)n1.
What is the InChIKey of N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NMIVVZMKVAPTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N3/c18-13-6-4-11(5-7-13)12-2-1-3-14(10-12)23-16-22-9-8-15(24-16)17(19,20)21/h1-10H,(H,22,23,24).
What are the key properties of N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 394.19 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 129010742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).