N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline

C14H17F2N3 — CID 43759683

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline
SMILESCC(C)(C)n1cc(CNc2cc(F)ccc2F)cn1
InChIInChI=1S/C14H17F2N3/c1-14(2,3)19-9-10(8-18-19)7-17-13-6-11(15)4-5-12(13)16/h4-6,8-9,17H,7H2,1-3H3
InChIKeyVFCBKSWHLLVNCP-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.53
Rot. Bonds3

About N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline

N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline (PubChem CID 43759683) has the molecular formula C14H17F2N3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline
PubChem CID43759683
Molecular FormulaC14H17F2N3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline
SMILESCC(C)(C)n1cc(CNc2cc(F)ccc2F)cn1
InChIInChI=1S/C14H17F2N3/c1-14(2,3)19-9-10(8-18-19)7-17-13-6-11(15)4-5-12(13)16/h4-6,8-9,17H,7H2,1-3H3
InChIKeyVFCBKSWHLLVNCP-UHFFFAOYSA-N
XLogP3.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
CID 62809630
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82815618
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline
CID 43762334
(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 93291145
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 63036476
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
2,5-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29274559
4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid
CID 64829970
2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline
CID 104722746
[4-[(2,5-difluoroanilino)methyl]phenyl]methanol
CID 110006440
N-[[4-(aminomethyl)phenyl]methyl]-2,5-difluoroaniline
CID 115213122
N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(ethoxymethyl)aniline
CID 43792111

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline (CID 43759683) is N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline is CC(C)(C)n1cc(CNc2cc(F)ccc2F)cn1.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline?
The InChIKey is VFCBKSWHLLVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3/c1-14(2,3)19-9-10(8-18-19)7-17-13-6-11(15)4-5-12(13)16/h4-6,8-9,17H,7H2,1-3H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline?
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline has a molecular weight of 265.31 g/mol, XLogP of 3.53, 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]-2,5-difluoroaniline is sourced from PubChem (CID 43759683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).