N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine

C13H10BrClF3N3 — CID 114562409

IUPACN-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(Nc1cc(C(F)(F)F)nc(Cl)n1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrClF3N3/c1-7(8-3-2-4-9(14)5-8)19-11-6-10(13(16,17)18)20-12(15)21-11/h2-7H,1H3,(H,19,20,21)
InChIKeyBIUFYFUFHLGLTF-UHFFFAOYSA-N
MW380.60 g/mol
LogP5.08
Rot. Bonds3

About N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine

N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 114562409) has the molecular formula C13H10BrClF3N3 and a molecular weight of 380.60 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID114562409
Molecular FormulaC13H10BrClF3N3
Molecular Weight380.60 g/mol
Exact Mass378.97
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(Nc1cc(C(F)(F)F)nc(Cl)n1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrClF3N3/c1-7(8-3-2-4-9(14)5-8)19-11-6-10(13(16,17)18)20-12(15)21-11/h2-7H,1H3,(H,19,20,21)
InChIKeyBIUFYFUFHLGLTF-UHFFFAOYSA-N
XLogP5.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564530
2-chloro-N-[1-(2-chlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562389
2-[1-(3-bromophenyl)ethylamino]-6-chloropyridine-4-carbonitrile
CID 83072667
N-[1-(3-bromophenyl)ethyl]-4-chloro-2-(trifluoromethyl)aniline
CID 43093498
2-chloro-N-(4-methylpentan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562241
N-[1-(3-bromophenyl)ethyl]pyridin-2-amine
CID 60969828
N-(2-bromo-3-methylphenyl)-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562802
2-N-[1-(3-bromophenyl)ethyl]pyrazine-2,6-diamine
CID 78988750
N-[1-(3-bromophenyl)ethyl]-6-hydrazinylpyrazin-2-amine
CID 80905386
4-N-[1-(3-bromophenyl)ethyl]-6-N-ethylpyrimidine-2,4,6-triamine
CID 80807102
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592
4-N-[1-(3-bromophenyl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 80808089

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine (CID 114562409) is N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine is CC(Nc1cc(C(F)(F)F)nc(Cl)n1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is BIUFYFUFHLGLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF3N3/c1-7(8-3-2-4-9(14)5-8)19-11-6-10(13(16,17)18)20-12(15)21-11/h2-7H,1H3,(H,19,20,21).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine?
N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 380.60 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 114562409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).