4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde

C15H13BrFNO — CID 61416352

IUPAC4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde
SMILESCN(Cc1cccc(Br)c1)c1ccc(C=O)cc1F
InChIInChI=1S/C15H13BrFNO/c1-18(9-11-3-2-4-13(16)7-11)15-6-5-12(10-19)8-14(15)17/h2-8,10H,9H2,1H3
InChIKeyLXXNQKDAANFYMZ-UHFFFAOYSA-N
MW322.18 g/mol
LogP4.04
Rot. Bonds4

About 4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde

4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde (PubChem CID 61416352) has the molecular formula C15H13BrFNO and a molecular weight of 322.18 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde
PubChem CID61416352
Molecular FormulaC15H13BrFNO
Molecular Weight322.18 g/mol
Exact Mass321.02
IUPAC Name4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde
SMILESCN(Cc1cccc(Br)c1)c1ccc(C=O)cc1F
InChIInChI=1S/C15H13BrFNO/c1-18(9-11-3-2-4-13(16)7-11)15-6-5-12(10-19)8-14(15)17/h2-8,10H,9H2,1H3
InChIKeyLXXNQKDAANFYMZ-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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde?
The IUPAC name of 4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde (CID 61416352) is 4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde is CN(Cc1cccc(Br)c1)c1ccc(C=O)cc1F.
What is the InChIKey of 4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde?
The InChIKey is LXXNQKDAANFYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO/c1-18(9-11-3-2-4-13(16)7-11)15-6-5-12(10-19)8-14(15)17/h2-8,10H,9H2,1H3.
What are the key properties of 4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde?
4-[(3-bromophenyl)methyl-methylamino]-3-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 4-[(3-bromophenyl)methyl-methylamino]-3-fluorobenzaldehyde is sourced from PubChem (CID 61416352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).