1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene

C18H20BrFO — CID 107087600

IUPAC1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene
SMILESCc1cc(C(C)(C)C)ccc1Oc1ccc(CBr)cc1F
InChIInChI=1S/C18H20BrFO/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-7-5-13(11-19)10-15(17)20/h5-10H,11H2,1-4H3
InChIKeyAIDNMHORXSEXNQ-UHFFFAOYSA-N
MW351.26 g/mol
LogP6.12
Rot. Bonds3

About 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene

1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene (PubChem CID 107087600) has the molecular formula C18H20BrFO and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene
PubChem CID107087600
Molecular FormulaC18H20BrFO
Molecular Weight351.26 g/mol
Exact Mass350.07
IUPAC Name1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene
SMILESCc1cc(C(C)(C)C)ccc1Oc1ccc(CBr)cc1F
InChIInChI=1S/C18H20BrFO/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-7-5-13(11-19)10-15(17)20/h5-10H,11H2,1-4H3
InChIKeyAIDNMHORXSEXNQ-UHFFFAOYSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(bromomethyl)-2-fluorophenoxy]-4-chloro-2-methylbenzene
CID 107087281
1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087597
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethylbenzene
CID 107087006
5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine
CID 107087606
1-(5-bromo-2-fluorophenoxy)-4-(bromomethyl)-2-methylbenzene
CID 107089318
1-[2-(bromomethyl)-4-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087609
[4-(4-tert-butyl-2-methylphenoxy)-3-methylphenyl]methanamine
CID 63456904
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
4-(bromomethyl)-2-fluoro-1-(2-methoxyphenoxy)benzene
CID 107087181
1-bromo-4-[4-(bromomethyl)-2-fluorophenoxy]-2-methylbenzene
CID 107089080
4-(bromomethyl)-2-fluoro-1-(4-methoxyphenoxy)benzene
CID 107087234
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethoxybenzene
CID 107087773

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene?
The IUPAC name of 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene (CID 107087600) is 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene.
What is the SMILES notation for 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene?
The canonical SMILES for 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene is Cc1cc(C(C)(C)C)ccc1Oc1ccc(CBr)cc1F.
What is the InChIKey of 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene?
The InChIKey is AIDNMHORXSEXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-7-5-13(11-19)10-15(17)20/h5-10H,11H2,1-4H3.
What are the key properties of 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene?
1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene has a molecular weight of 351.26 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene is sourced from PubChem (CID 107087600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).