N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline

C15H19F2N3 — CID 82815618

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C15H19F2N3/c1-10-5-6-12(16)14(13(10)17)18-7-11-8-19-20(9-11)15(2,3)4/h5-6,8-9,18H,7H2,1-4H3
InChIKeyMJJMEZLRVFOZBC-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.84
Rot. Bonds3

About N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline

N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline (PubChem CID 82815618) has the molecular formula C15H19F2N3 and a molecular weight of 279.33 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
PubChem CID82815618
Molecular FormulaC15H19F2N3
Molecular Weight279.33 g/mol
Exact Mass279.15
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C15H19F2N3/c1-10-5-6-12(16)14(13(10)17)18-7-11-8-19-20(9-11)15(2,3)4/h5-6,8-9,18H,7H2,1-4H3
InChIKeyMJJMEZLRVFOZBC-UHFFFAOYSA-N
XLogP3.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline (CID 82815618) is N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NCc2cnn(C(C)(C)C)c2)c1F.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline?
The InChIKey is MJJMEZLRVFOZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3/c1-10-5-6-12(16)14(13(10)17)18-7-11-8-19-20(9-11)15(2,3)4/h5-6,8-9,18H,7H2,1-4H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline?
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline has a molecular weight of 279.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 82815618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).