1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine

C16H16F2N4 — CID 71854911

IUPAC1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine
SMILESCC(NCc1ccc2c(c1)nnn2C)c1ccc(F)cc1F
InChIInChI=1S/C16H16F2N4/c1-10(13-5-4-12(17)8-14(13)18)19-9-11-3-6-16-15(7-11)20-21-22(16)2/h3-8,10,19H,9H2,1-2H3
InChIKeyZBBALWLNCNJIDB-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.10
Rot. Bonds4

About 1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine

1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine (PubChem CID 71854911) has the molecular formula C16H16F2N4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine
PubChem CID71854911
Molecular FormulaC16H16F2N4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine
SMILESCC(NCc1ccc2c(c1)nnn2C)c1ccc(F)cc1F
InChIInChI=1S/C16H16F2N4/c1-10(13-5-4-12(17)8-14(13)18)19-9-11-3-6-16-15(7-11)20-21-22(16)2/h3-8,10,19H,9H2,1-2H3
InChIKeyZBBALWLNCNJIDB-UHFFFAOYSA-N
XLogP3.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-1H-benzotriazole
CID 521212
1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
1-[(4-Fluorophenyl)methyl]benzotriazole
CID 733622
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(m-tolyl)acetamide
CID 863021
1-[[4-[2-Fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
CID 155525998
1-[[4-(2,4-Difluorophenyl)phenyl]methyl]benzotriazole
CID 155549028
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(p-tolyl)acetamide
CID 733624
N-(benzotriazol-1-ylmethyl)-3-methylaniline
CID 838411
3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide
CID 863078
4-(5-methylbenzotriazol-1-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
CID 1469707
(E)-2-(5,6-difluorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 155817098
1-[4-(4-Benzhydrylpiperazin-1-yl)butyl]benzotriazole
CID 168287304

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine (CID 71854911) is 1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine is CC(NCc1ccc2c(c1)nnn2C)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine?
The InChIKey is ZBBALWLNCNJIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4/c1-10(13-5-4-12(17)8-14(13)18)19-9-11-3-6-16-15(7-11)20-21-22(16)2/h3-8,10,19H,9H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine?
1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine has a molecular weight of 302.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 71854911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).