4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline

C11H13FN4 — CID 115685525

IUPAC4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCc1cc(F)ccc1NCc1cnnn1C
InChIInChI=1S/C11H13FN4/c1-8-5-9(12)3-4-11(8)13-6-10-7-14-15-16(10)2/h3-5,7,13H,6H2,1-2H3
InChIKeyMIPOQGJIHUTMAV-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.87
Rot. Bonds3

About 4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline

4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline (PubChem CID 115685525) has the molecular formula C11H13FN4 and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline
PubChem CID115685525
Molecular FormulaC11H13FN4
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC Name4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCc1cc(F)ccc1NCc1cnnn1C
InChIInChI=1S/C11H13FN4/c1-8-5-9(12)3-4-11(8)13-6-10-7-14-15-16(10)2/h3-5,7,13H,6H2,1-2H3
InChIKeyMIPOQGJIHUTMAV-UHFFFAOYSA-N
XLogP1.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethoxy)-4-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 75434186
2-methyl-N-[(3-methyltriazol-4-yl)methyl]-4-propan-2-yloxyaniline
CID 115682395
4-fluoro-2-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757742
4-fluoro-2-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]aniline
CID 167757454
8-methyl-N-[(3-methyltriazol-4-yl)methyl]quinolin-5-amine
CID 115743584
1-(4-fluorophenyl)-N-[(3-methyltriazol-4-yl)methyl]methanamine
CID 115682021
N-[(1-ethylpyrrol-2-yl)methyl]-4-fluoro-2-methylaniline
CID 66413254
4-fluoro-2-methyl-N-(pyridin-4-ylmethyl)aniline
CID 792097
4-fluoro-2-methyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 55080855
4-fluoro-2-methyl-N-(pyrazin-2-ylmethyl)aniline
CID 62761968
1-(3-fluorophenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682035
2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 113483013

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline (CID 115685525) is 4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline is Cc1cc(F)ccc1NCc1cnnn1C.
What is the InChIKey of 4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline?
The InChIKey is MIPOQGJIHUTMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4/c1-8-5-9(12)3-4-11(8)13-6-10-7-14-15-16(10)2/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline?
4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline has a molecular weight of 220.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 115685525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).