3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline

C13H15FN4O — CID 107235399

IUPAC3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCC1(CNc2ccc(-n3cncn3)c(F)c2)COC1
InChIInChI=1S/C13H15FN4O/c1-13(6-19-7-13)5-16-10-2-3-12(11(14)4-10)18-9-15-8-17-18/h2-4,8-9,16H,5-7H2,1H3
InChIKeyCYNVCXIYXSESLT-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.85
Rot. Bonds4

About 3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 107235399) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID107235399
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCC1(CNc2ccc(-n3cncn3)c(F)c2)COC1
InChIInChI=1S/C13H15FN4O/c1-13(6-19-7-13)5-16-10-2-3-12(11(14)4-10)18-9-15-8-17-18/h2-4,8-9,16H,5-7H2,1H3
InChIKeyCYNVCXIYXSESLT-UHFFFAOYSA-N
XLogP1.85
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60933579
3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
CID 63451897
3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60933338
3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 55060265
3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline
CID 104777237
3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 104860232
N-[(2-chlorophenyl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 60934433
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102869216
3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54866918
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102834651
3-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 107235182

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 107235399) is 3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is CC1(CNc2ccc(-n3cncn3)c(F)c2)COC1.
What is the InChIKey of 3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is CYNVCXIYXSESLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c1-13(6-19-7-13)5-16-10-2-3-12(11(14)4-10)18-9-15-8-17-18/h2-4,8-9,16H,5-7H2,1H3.
What are the key properties of 3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 262.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 107235399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).