1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride

C17H16ClF3N4 — CID 47019356

IUPAC1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride
SMILESCC(NCc1ccc(-n2cncn2)c(F)c1)c1ccc(F)cc1F.Cl
InChIInChI=1S/C17H15F3N4.ClH/c1-11(14-4-3-13(18)7-15(14)19)22-8-12-2-5-17(16(20)6-12)24-10-21-9-23-24;/h2-7,9-11,22H,8H2,1H3;1H
InChIKeyBKHWQCVUUQUYMY-UHFFFAOYSA-N
MW368.79 g/mol
LogP3.96
Rot. Bonds5

About 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride

1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride (PubChem CID 47019356) has the molecular formula C17H16ClF3N4 and a molecular weight of 368.79 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride
PubChem CID47019356
Molecular FormulaC17H16ClF3N4
Molecular Weight368.79 g/mol
Exact Mass368.10
IUPAC Name1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride
SMILESCC(NCc1ccc(-n2cncn2)c(F)c1)c1ccc(F)cc1F.Cl
InChIInChI=1S/C17H15F3N4.ClH/c1-11(14-4-3-13(18)7-15(14)19)22-8-12-2-5-17(16(20)6-12)24-10-21-9-23-24;/h2-7,9-11,22H,8H2,1H3;1H
InChIKeyBKHWQCVUUQUYMY-UHFFFAOYSA-N
XLogP3.96
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride with MolForge

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Related Compounds

(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 94194234
(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274972
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539
1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43224040
(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25480018
N-[(2-fluorophenyl)methyl]-1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 47019358
4-methyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]pentan-1-ol
CID 111469214
N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51192472
(1S)-N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
CID 94065473
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78920967
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 55148771

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride (CID 47019356) is 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride is CC(NCc1ccc(-n2cncn2)c(F)c1)c1ccc(F)cc1F.Cl.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride?
The InChIKey is BKHWQCVUUQUYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4.ClH/c1-11(14-4-3-13(18)7-15(14)19)22-8-12-2-5-17(16(20)6-12)24-10-21-9-23-24;/h2-7,9-11,22H,8H2,1H3;1H.
What are the key properties of 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride?
1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride has a molecular weight of 368.79 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 47019356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).