2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde

C20H22F2N2O — CID 86300761

IUPAC2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde
SMILESCN1CCCN(Cc2ccc(-c3cc(F)c(C=O)c(F)c3)cc2)CC1
InChIInChI=1S/C20H22F2N2O/c1-23-7-2-8-24(10-9-23)13-15-3-5-16(6-4-15)17-11-19(21)18(14-25)20(22)12-17/h3-6,11-12,14H,2,7-10,13H2,1H3
InChIKeyLKNNBRIAXBXVPV-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.58
Rot. Bonds4

About 2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde

2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde (PubChem CID 86300761) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde
PubChem CID86300761
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde
SMILESCN1CCCN(Cc2ccc(-c3cc(F)c(C=O)c(F)c3)cc2)CC1
InChIInChI=1S/C20H22F2N2O/c1-23-7-2-8-24(10-9-23)13-15-3-5-16(6-4-15)17-11-19(21)18(14-25)20(22)12-17/h3-6,11-12,14H,2,7-10,13H2,1H3
InChIKeyLKNNBRIAXBXVPV-UHFFFAOYSA-N
XLogP3.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
CID 158603186
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
CID 63188505
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
CID 142718219
1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
CID 166880014
1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane
CID 86599629
2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86300900
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methanol
CID 126671151

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde?
The IUPAC name of 2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde (CID 86300761) is 2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde.
What is the SMILES notation for 2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde?
The canonical SMILES for 2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde is CN1CCCN(Cc2ccc(-c3cc(F)c(C=O)c(F)c3)cc2)CC1.
What is the InChIKey of 2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde?
The InChIKey is LKNNBRIAXBXVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O/c1-23-7-2-8-24(10-9-23)13-15-3-5-16(6-4-15)17-11-19(21)18(14-25)20(22)12-17/h3-6,11-12,14H,2,7-10,13H2,1H3.
What are the key properties of 2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde?
2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde has a molecular weight of 344.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde is sourced from PubChem (CID 86300761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).