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

C10H10ClFN4 — CID 114855881

IUPAC2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESNC(Cc1ccc(Cl)cc1F)c1ncn[nH]1
InChIInChI=1S/C10H10ClFN4/c11-7-2-1-6(8(12)4-7)3-9(13)10-14-5-15-16-10/h1-2,4-5,9H,3,13H2,(H,14,15,16)
InChIKeyLMABBXSHLQSGBH-UHFFFAOYSA-N
MW240.67 g/mol
LogP1.84
Rot. Bonds3

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

2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 114855881) has the molecular formula C10H10ClFN4 and a molecular weight of 240.67 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID114855881
Molecular FormulaC10H10ClFN4
Molecular Weight240.67 g/mol
Exact Mass240.06
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESNC(Cc1ccc(Cl)cc1F)c1ncn[nH]1
InChIInChI=1S/C10H10ClFN4/c11-7-2-1-6(8(12)4-7)3-9(13)10-14-5-15-16-10/h1-2,4-5,9H,3,13H2,(H,14,15,16)
InChIKeyLMABBXSHLQSGBH-UHFFFAOYSA-N
XLogP1.84
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 65362662
2-(5-fluoro-2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 105373987
2-(4-chloro-2-fluorophenyl)-1-(2,5-difluorophenyl)ethanamine
CID 114855662
2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 113453797
(S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 96995614
2-(4-chloro-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107995680
1-(4-bromo-2,6-difluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 105055587
2-(4-chloro-2-fluorophenyl)-1-(3,5-dimethyl-2-pyridinyl)ethanamine
CID 114856908
4-amino-1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852702
1-(5-bromo-2-fluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 114894465
1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852176
1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 105055595

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 114855881) is 2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine is NC(Cc1ccc(Cl)cc1F)c1ncn[nH]1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is LMABBXSHLQSGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4/c11-7-2-1-6(8(12)4-7)3-9(13)10-14-5-15-16-10/h1-2,4-5,9H,3,13H2,(H,14,15,16).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 240.67 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 114855881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).