2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine

C11H12ClFN4 — CID 102857645

IUPAC2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCNC(Cc1cccc(Cl)c1F)c1ncn[nH]1
InChIInChI=1S/C11H12ClFN4/c1-14-9(11-15-6-16-17-11)5-7-3-2-4-8(12)10(7)13/h2-4,6,9,14H,5H2,1H3,(H,15,16,17)
InChIKeySJPIDZDCNIRQHH-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.10
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine

2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 102857645) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID102857645
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCNC(Cc1cccc(Cl)c1F)c1ncn[nH]1
InChIInChI=1S/C11H12ClFN4/c1-14-9(11-15-6-16-17-11)5-7-3-2-4-8(12)10(7)13/h2-4,6,9,14H,5H2,1H3,(H,15,16,17)
InChIKeySJPIDZDCNIRQHH-UHFFFAOYSA-N
XLogP2.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-dichlorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 65363305
2-(3-chloro-2-fluorophenyl)-1-(2,6-dimethyl-3-pyridinyl)-N-methylethanamine
CID 102866361
2-(3-chloro-2-fluorophenyl)-1-(furan-2-yl)-N-methylethanamine
CID 82806277
2-(3-chloro-2-fluorophenyl)-1-(2-iodophenyl)-N-methylethanamine
CID 102866450
2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine
CID 114660124
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 82806793
5-chloro-3-[2-(3-chloro-2-fluorophenyl)-1-(methylamino)ethyl]pyridin-2-amine
CID 82806067
2-(3-chloro-2-fluorophenyl)-1-(2-chloro-4-methylphenyl)-N-methylethanamine
CID 106858929
2-(3-chloro-2-fluorophenyl)-1-(furan-3-yl)-N-methylethanamine
CID 82806792
1-(5-bromo-3-pyridinyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 102857803
2-(3-chloro-2-fluorophenyl)-1-(3-fluoro-4-methylphenyl)-N-methylethanamine
CID 102857521
1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 107538975

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 102857645) is 2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine is CNC(Cc1cccc(Cl)c1F)c1ncn[nH]1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is SJPIDZDCNIRQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-14-9(11-15-6-16-17-11)5-7-3-2-4-8(12)10(7)13/h2-4,6,9,14H,5H2,1H3,(H,15,16,17).
What are the key properties of 2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 254.70 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 102857645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).