4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide

C19H22F2N2O — CID 24946250

IUPAC4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide
SMILESCC(C)CCNCc1ccc(-c2cc(C(N)=O)ccc2F)c(F)c1
InChIInChI=1S/C19H22F2N2O/c1-12(2)7-8-23-11-13-3-5-15(18(21)9-13)16-10-14(19(22)24)4-6-17(16)20/h3-6,9-10,12,23H,7-8,11H2,1-2H3,(H2,22,24)
InChIKeyOVMZSYCGRALSHO-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.87
Rot. Bonds7

About 4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide

4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide (PubChem CID 24946250) has the molecular formula C19H22F2N2O and a molecular weight of 332.39 g/mol. Its IUPAC name is 4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide
PubChem CID24946250
Molecular FormulaC19H22F2N2O
Molecular Weight332.39 g/mol
Exact Mass332.17
IUPAC Name4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide
SMILESCC(C)CCNCc1ccc(-c2cc(C(N)=O)ccc2F)c(F)c1
InChIInChI=1S/C19H22F2N2O/c1-12(2)7-8-23-11-13-3-5-15(18(21)9-13)16-10-14(19(22)24)4-6-17(16)20/h3-6,9-10,12,23H,7-8,11H2,1-2H3,(H2,22,24)
InChIKeyOVMZSYCGRALSHO-UHFFFAOYSA-N
XLogP3.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride
CID 68902392
N-[[3-fluoro-4-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-3-methylbutan-1-amine
CID 24946594
3-[4-[(3-methylbutylamino)methyl]phenyl]benzamide
CID 25213074
5-methyl-6-[2-methyl-4-[(3-methylbutylamino)methyl]phenyl]pyridine-3-carboxamide
CID 174598359
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide
CID 59027099
3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730206
4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730026
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
3-methoxy-4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 142891069
3-[[(3-hydroxy-4-methylpentyl)amino]methyl]benzamide
CID 111468183

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide (CID 24946250) is 4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide is CC(C)CCNCc1ccc(-c2cc(C(N)=O)ccc2F)c(F)c1.
What is the InChIKey of 4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide?
The InChIKey is OVMZSYCGRALSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O/c1-12(2)7-8-23-11-13-3-5-15(18(21)9-13)16-10-14(19(22)24)4-6-17(16)20/h3-6,9-10,12,23H,7-8,11H2,1-2H3,(H2,22,24).
What are the key properties of 4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide?
4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide has a molecular weight of 332.39 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 24946250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).