4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol

C15H15BrFNO — CID 112621834

IUPAC4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol
SMILESCc1cc(Br)cc(CN(C)c2cccc(F)c2)c1O
InChIInChI=1S/C15H15BrFNO/c1-10-6-12(16)7-11(15(10)19)9-18(2)14-5-3-4-13(17)8-14/h3-8,19H,9H2,1-2H3
InChIKeyOZMHGMQUDKXTPK-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.24
Rot. Bonds3

About 4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol

4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol (PubChem CID 112621834) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is 4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol.

Molecular Properties

Compound Name4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol
PubChem CID112621834
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol
SMILESCc1cc(Br)cc(CN(C)c2cccc(F)c2)c1O
InChIInChI=1S/C15H15BrFNO/c1-10-6-12(16)7-11(15(10)19)9-18(2)14-5-3-4-13(17)8-14/h3-8,19H,9H2,1-2H3
InChIKeyOZMHGMQUDKXTPK-UHFFFAOYSA-N
XLogP4.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(3-fluoro-N-methylanilino)methyl]phenol
CID 112616216
4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485468
N-[(2-bromo-5-methoxyphenyl)methyl]-3-fluoro-N-methylaniline
CID 65325822
3-chloro-2-[(3-fluoro-N-methylanilino)methyl]phenol
CID 82978191
4-bromo-2-methyl-6-[[methyl(2-methylbutan-2-yl)amino]methyl]phenol
CID 112621866
methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
CID 82969804
5-fluoro-2-[(3-fluoro-N-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 76994464
N-(chloromethyl)-3-fluoro-N-methylaniline
CID 115262926
4-fluoro-3-[(3-fluoro-N-methylanilino)methyl]benzohydrazide
CID 107458548
3-fluoro-N-methyl-N-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]aniline
CID 62461622
N-[[2-(ethylaminomethyl)furan-3-yl]methyl]-3-fluoro-N-methylaniline
CID 62435493
5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 55183444

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol?
The IUPAC name of 4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol (CID 112621834) is 4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol.
What is the SMILES notation for 4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol?
The canonical SMILES for 4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol is Cc1cc(Br)cc(CN(C)c2cccc(F)c2)c1O.
What is the InChIKey of 4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol?
The InChIKey is OZMHGMQUDKXTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-10-6-12(16)7-11(15(10)19)9-18(2)14-5-3-4-13(17)8-14/h3-8,19H,9H2,1-2H3.
What are the key properties of 4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol?
4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol has a molecular weight of 324.19 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol is sourced from PubChem (CID 112621834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).