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

C12H14ClFN4 — CID 106282063

IUPAC1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
SMILESCC(NC(C)c1ncn[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFN4/c1-7(9-3-4-11(14)10(13)5-9)17-8(2)12-15-6-16-18-12/h3-8,17H,1-2H3,(H,15,16,18)
InChIKeyCURAFGQGLFAPGQ-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.01
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine (PubChem CID 106282063) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
PubChem CID106282063
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
SMILESCC(NC(C)c1ncn[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFN4/c1-7(9-3-4-11(14)10(13)5-9)17-8(2)12-15-6-16-18-12/h3-8,17H,1-2H3,(H,15,16,18)
InChIKeyCURAFGQGLFAPGQ-UHFFFAOYSA-N
XLogP3.01
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54884734
(1R)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81351513
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517608
1-(4-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 114167978
(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine
CID 81354920
(2R)-2-[1-(3-chloro-4-fluorophenyl)ethylamino]propan-1-ol
CID 114987014
N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine
CID 43093581
1-(3-chloro-4-fluorophenyl)-N-[1-(2-chlorophenyl)ethyl]ethanamine
CID 43110891
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 81344921
1-(5-fluoro-2-pyridinyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106281911
4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol
CID 106282053

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine (CID 106282063) is 1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine is CC(NC(C)c1ncn[nH]1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The InChIKey is CURAFGQGLFAPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-7(9-3-4-11(14)10(13)5-9)17-8(2)12-15-6-16-18-12/h3-8,17H,1-2H3,(H,15,16,18).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine has a molecular weight of 268.72 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine is sourced from PubChem (CID 106282063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).