2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal

C17H16BrFO2 — CID 155588522

IUPAC2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal
SMILESCC(C)(C=O)c1cc(F)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C17H16BrFO2/c1-17(2,11-20)13-8-15(19)14(18)9-16(13)21-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyHSSLYTNEDQVHTL-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.64
Rot. Bonds5

About 2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal

2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal (PubChem CID 155588522) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal
PubChem CID155588522
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal
SMILESCC(C)(C=O)c1cc(F)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C17H16BrFO2/c1-17(2,11-20)13-8-15(19)14(18)9-16(13)21-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyHSSLYTNEDQVHTL-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.64
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

1-bromo-4-(chloromethyl)-2-fluoro-5-phenylmethoxybenzene
CID 155588527
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
4-bromo-1-tert-butyl-2-phenylmethoxybenzene
CID 90310776
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
2-[2-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)-5-phenylmethoxyphenyl]acetic acid
CID 155588642
4,5-difluoro-2-phenylmethoxybenzaldehyde
CID 129164784
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
CID 126677080
2-fluoro-3-phenylmethoxy-5-(trifluoromethyl)benzaldehyde
CID 146034992
2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole
CID 178077173
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal?
The IUPAC name of 2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal (CID 155588522) is 2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal is CC(C)(C=O)c1cc(F)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal?
The InChIKey is HSSLYTNEDQVHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-17(2,11-20)13-8-15(19)14(18)9-16(13)21-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal?
2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal has a molecular weight of 351.22 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal is sourced from PubChem (CID 155588522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).