2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine

C23H27FN4 — CID 58276436

IUPAC2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine
SMILESFc1cc(-c2ncn[nH]2)ccc1-c1cccc(CNCCC2CCCCC2)c1
InChIInChI=1S/C23H27FN4/c24-22-14-20(23-26-16-27-28-23)9-10-21(22)19-8-4-7-18(13-19)15-25-12-11-17-5-2-1-3-6-17/h4,7-10,13-14,16-17,25H,1-3,5-6,11-12,15H2,(H,26,27,28)
InChIKeyBFPFTFBRDLVGRZ-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.34
Rot. Bonds7

About 2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine

2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine (PubChem CID 58276436) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine
PubChem CID58276436
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine
SMILESFc1cc(-c2ncn[nH]2)ccc1-c1cccc(CNCCC2CCCCC2)c1
InChIInChI=1S/C23H27FN4/c24-22-14-20(23-26-16-27-28-23)9-10-21(22)19-8-4-7-18(13-19)15-25-12-11-17-5-2-1-3-6-17/h4,7-10,13-14,16-17,25H,1-3,5-6,11-12,15H2,(H,26,27,28)
InChIKeyBFPFTFBRDLVGRZ-UHFFFAOYSA-N
XLogP5.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine?
The IUPAC name of 2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine (CID 58276436) is 2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine is Fc1cc(-c2ncn[nH]2)ccc1-c1cccc(CNCCC2CCCCC2)c1.
What is the InChIKey of 2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine?
The InChIKey is BFPFTFBRDLVGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4/c24-22-14-20(23-26-16-27-28-23)9-10-21(22)19-8-4-7-18(13-19)15-25-12-11-17-5-2-1-3-6-17/h4,7-10,13-14,16-17,25H,1-3,5-6,11-12,15H2,(H,26,27,28).
What are the key properties of 2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine?
2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine has a molecular weight of 378.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 58276436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).