(2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde

C9H7BrF2O2 — CID 135370756

IUPAC(2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde
SMILESCOc1cc(F)c([C@H](Br)C=O)c(F)c1
InChIInChI=1S/C9H7BrF2O2/c1-14-5-2-7(11)9(6(10)4-13)8(12)3-5/h2-4,6H,1H3/t6-/m1/s1
InChIKeyFNQLTJIGXNLAEW-ZCFIWIBFSA-N
MW265.05 g/mol
LogP2.61
Rot. Bonds3

About (2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde

(2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde (PubChem CID 135370756) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is (2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde
PubChem CID135370756
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Name(2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde
SMILESCOc1cc(F)c([C@H](Br)C=O)c(F)c1
InChIInChI=1S/C9H7BrF2O2/c1-14-5-2-7(11)9(6(10)4-13)8(12)3-5/h2-4,6H,1H3/t6-/m1/s1
InChIKeyFNQLTJIGXNLAEW-ZCFIWIBFSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435376
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 107957789
(2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 135263435
1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992878
(1S)-1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992875
[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane
CID 65020983
2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene
CID 114753540
2-bromo-1-(2,6-difluoro-4-methoxyphenyl)propan-1-one
CID 18967825
2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435031
3-(2,6-difluoro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825291
2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 81476978
2-[bromo-(2-iodophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde?
The IUPAC name of (2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde (CID 135370756) is (2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde.
What is the SMILES notation for (2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde?
The canonical SMILES for (2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde is COc1cc(F)c([C@H](Br)C=O)c(F)c1.
What is the InChIKey of (2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde?
The InChIKey is FNQLTJIGXNLAEW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c1-14-5-2-7(11)9(6(10)4-13)8(12)3-5/h2-4,6H,1H3/t6-/m1/s1.
What are the key properties of (2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde?
(2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde has a molecular weight of 265.05 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde is sourced from PubChem (CID 135370756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).