N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C13H11BrF3N3O — CID 67429779

IUPACN-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCOCc1cc(Br)cc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H11BrF3N3O/c1-21-7-8-4-9(14)6-10(5-8)19-12-18-3-2-11(20-12)13(15,16)17/h2-6H,7H2,1H3,(H,18,19,20)
InChIKeyCDIKMHWHKAGXFT-UHFFFAOYSA-N
MW362.15 g/mol
LogP4.15
Rot. Bonds4

About N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 67429779) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID67429779
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC NameN-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCOCc1cc(Br)cc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H11BrF3N3O/c1-21-7-8-4-9(14)6-10(5-8)19-12-18-3-2-11(20-12)13(15,16)17/h2-6H,7H2,1H3,(H,18,19,20)
InChIKeyCDIKMHWHKAGXFT-UHFFFAOYSA-N
XLogP4.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 67429779) is N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is COCc1cc(Br)cc(Nc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is CDIKMHWHKAGXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c1-21-7-8-4-9(14)6-10(5-8)19-12-18-3-2-11(20-12)13(15,16)17/h2-6H,7H2,1H3,(H,18,19,20).
What are the key properties of N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 362.15 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 67429779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).