N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine

C11H12ClFN4 — CID 66207281

IUPACN-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(Cl)cc2F)nn1
InChIInChI=1S/C11H12ClFN4/c1-2-14-6-9-7-17(16-15-9)11-4-3-8(12)5-10(11)13/h3-5,7,14H,2,6H2,1H3
InChIKeyXPYVJETVAYEISP-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.17
Rot. Bonds4

About N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine

N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66207281) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine
PubChem CID66207281
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC NameN-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(Cl)cc2F)nn1
InChIInChI=1S/C11H12ClFN4/c1-2-14-6-9-7-17(16-15-9)11-4-3-8(12)5-10(11)13/h3-5,7,14H,2,6H2,1H3
InChIKeyXPYVJETVAYEISP-UHFFFAOYSA-N
XLogP2.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207079
1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
CID 62401748
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine
CID 114261207
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205063
N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699
N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205876
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205470
N-[[1-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204265
N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66205066
N-[[1-(5-chloroquinolin-8-yl)triazol-4-yl]methyl]ethanamine
CID 116785439
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine (CID 66207281) is N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine is CCNCc1cn(-c2ccc(Cl)cc2F)nn1.
What is the InChIKey of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is XPYVJETVAYEISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-2-14-6-9-7-17(16-15-9)11-4-3-8(12)5-10(11)13/h3-5,7,14H,2,6H2,1H3.
What are the key properties of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine?
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 254.70 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66207281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).