2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde

C15H13BrFNO — CID 61416401

IUPAC2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde
SMILESCN(Cc1cccc(Br)c1)c1ccc(F)cc1C=O
InChIInChI=1S/C15H13BrFNO/c1-18(9-11-3-2-4-13(16)7-11)15-6-5-14(17)8-12(15)10-19/h2-8,10H,9H2,1H3
InChIKeySJXNSRJNWDKMBB-UHFFFAOYSA-N
MW322.18 g/mol
LogP4.04
Rot. Bonds4

About 2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde

2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde (PubChem CID 61416401) has the molecular formula C15H13BrFNO and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde
PubChem CID61416401
Molecular FormulaC15H13BrFNO
Molecular Weight322.18 g/mol
Exact Mass321.02
IUPAC Name2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde
SMILESCN(Cc1cccc(Br)c1)c1ccc(F)cc1C=O
InChIInChI=1S/C15H13BrFNO/c1-18(9-11-3-2-4-13(16)7-11)15-6-5-14(17)8-12(15)10-19/h2-8,10H,9H2,1H3
InChIKeySJXNSRJNWDKMBB-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-bromophenyl)methyl-methylamino]-5-fluorophenyl]methanol
CID 61416355
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde
CID 54982394
1-[2-[(3-bromophenyl)methyl-methylamino]-6-fluorophenyl]ethanone
CID 61068200
4-(aminomethyl)-N-[(3-bromophenyl)methyl]-2,3-difluoro-N-methylaniline
CID 107932774
2-[(3-bromophenyl)methyl-methylamino]-1-(4-fluorophenyl)ethanone
CID 62035174
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
1-[2-[(3-bromophenyl)methyl-methylamino]phenyl]ethanone
CID 61416058
2-bromo-N-[(3-bromophenyl)methyl]-5-fluoro-N-methylbenzamide
CID 60736552
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylaniline
CID 60965802
3-amino-4-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61415810
1-[5-bromo-2-[(3-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 82970103

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde?
The IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde (CID 61416401) is 2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde is CN(Cc1cccc(Br)c1)c1ccc(F)cc1C=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde?
The InChIKey is SJXNSRJNWDKMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO/c1-18(9-11-3-2-4-13(16)7-11)15-6-5-14(17)8-12(15)10-19/h2-8,10H,9H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde?
2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde has a molecular weight of 322.18 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde is sourced from PubChem (CID 61416401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).