2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline

C12H9F4N3 — CID 107644035

IUPAC2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
SMILESCc1nccc(CNc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C12H9F4N3/c1-6-17-3-2-7(19-6)5-18-12-10(15)8(13)4-9(14)11(12)16/h2-4,18H,5H2,1H3
InChIKeyOKTUZNNZNINJFU-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.95
Rot. Bonds3

About 2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline

2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline (PubChem CID 107644035) has the molecular formula C12H9F4N3 and a molecular weight of 271.22 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
PubChem CID107644035
Molecular FormulaC12H9F4N3
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
SMILESCc1nccc(CNc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C12H9F4N3/c1-6-17-3-2-7(19-6)5-18-12-10(15)8(13)4-9(14)11(12)16/h2-4,18H,5H2,1H3
InChIKeyOKTUZNNZNINJFU-UHFFFAOYSA-N
XLogP2.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
CID 62533698
2,3,5,6-tetrafluoro-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 107644377
5-chloro-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747144
4-fluoro-3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62810194
4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 65435143
1-(3,4-difluorophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 54893579
5-methyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidin-2-amine
CID 63207972
6-methyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidin-4-amine
CID 61224152
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747499
2-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 116795587
6-chloro-4-N-methyl-2-N-[(2-methylpyrimidin-4-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 80813733

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline (CID 107644035) is 2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline is Cc1nccc(CNc2c(F)c(F)cc(F)c2F)n1.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The InChIKey is OKTUZNNZNINJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3/c1-6-17-3-2-7(19-6)5-18-12-10(15)8(13)4-9(14)11(12)16/h2-4,18H,5H2,1H3.
What are the key properties of 2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline has a molecular weight of 271.22 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline is sourced from PubChem (CID 107644035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).