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

C20H22F2N4 — CID 24946594

IUPACN-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1ccc(-c2cc(-c3ncn[nH]3)ccc2F)c(F)c1
InChIInChI=1S/C20H22F2N4/c1-13(2)7-8-23-11-14-3-5-16(19(22)9-14)17-10-15(4-6-18(17)21)20-24-12-25-26-20/h3-6,9-10,12-13,23H,7-8,11H2,1-2H3,(H,24,25,26)
InChIKeyIMRLCQZYJXLODN-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.55
Rot. Bonds7

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

N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine (PubChem CID 24946594) has the molecular formula C20H22F2N4 and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine
PubChem CID24946594
Molecular FormulaC20H22F2N4
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC NameN-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1ccc(-c2cc(-c3ncn[nH]3)ccc2F)c(F)c1
InChIInChI=1S/C20H22F2N4/c1-13(2)7-8-23-11-14-3-5-16(19(22)9-14)17-10-15(4-6-18(17)21)20-24-12-25-26-20/h3-6,9-10,12-13,23H,7-8,11H2,1-2H3,(H,24,25,26)
InChIKeyIMRLCQZYJXLODN-UHFFFAOYSA-N
XLogP4.55
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine with MolForge

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Related Compounds

4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide
CID 24946250
2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine
CID 58276436
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butan-1-amine
CID 61241369
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
2-fluoro-4-[(3-hydroxybutylamino)methyl]phenol
CID 107685808
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine
CID 21355559
N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547939
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
3-methyl-N-[(4-phenylphenyl)methyl]butan-1-amine;hydrochloride
CID 17206786

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine (CID 24946594) is N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine is CC(C)CCNCc1ccc(-c2cc(-c3ncn[nH]3)ccc2F)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine?
The InChIKey is IMRLCQZYJXLODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4/c1-13(2)7-8-23-11-14-3-5-16(19(22)9-14)17-10-15(4-6-18(17)21)20-24-12-25-26-20/h3-6,9-10,12-13,23H,7-8,11H2,1-2H3,(H,24,25,26).
What are the key properties of N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine?
N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine has a molecular weight of 356.42 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 24946594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).