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

C15H12ClFN4 — CID 28938086

IUPAC3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESFc1ccc(NCc2cnn(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C15H12ClFN4/c16-14-8-11(6-7-15(14)17)18-9-12-10-19-21(20-12)13-4-2-1-3-5-13/h1-8,10,18H,9H2
InChIKeyLXTQCPICQHUASU-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.67
Rot. Bonds4

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

3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline (PubChem CID 28938086) has the molecular formula C15H12ClFN4 and a molecular weight of 302.74 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline
PubChem CID28938086
Molecular FormulaC15H12ClFN4
Molecular Weight302.74 g/mol
Exact Mass302.07
IUPAC Name3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESFc1ccc(NCc2cnn(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C15H12ClFN4/c16-14-8-11(6-7-15(14)17)18-9-12-10-19-21(20-12)13-4-2-1-3-5-13/h1-8,10,18H,9H2
InChIKeyLXTQCPICQHUASU-UHFFFAOYSA-N
XLogP3.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28542666
N-(3-chloro-4-fluorophenyl)-2-phenyltriazole-4-carboxamide
CID 110702378
2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 43733797
3-methoxy-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28774635
2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28774592
2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 29047782
3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride
CID 168863915
3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride
CID 171059560
3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline
CID 115280365
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline
CID 62884987
3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 79831912

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline (CID 28938086) is 3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline is Fc1ccc(NCc2cnn(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The InChIKey is LXTQCPICQHUASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4/c16-14-8-11(6-7-15(14)17)18-9-12-10-19-21(20-12)13-4-2-1-3-5-13/h1-8,10,18H,9H2.
What are the key properties of 3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline?
3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline has a molecular weight of 302.74 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 28938086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).