4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile

C9H7BrFNO — CID 170557800

IUPAC4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile
SMILESCOCc1c(Br)ccc(C#N)c1F
InChIInChI=1S/C9H7BrFNO/c1-13-5-7-8(10)3-2-6(4-12)9(7)11/h2-3H,5H2,1H3
InChIKeyNMXBRNAWIRKKPI-UHFFFAOYSA-N
MW244.06 g/mol
LogP2.61
Rot. Bonds2

About 4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile

4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile (PubChem CID 170557800) has the molecular formula C9H7BrFNO and a molecular weight of 244.06 g/mol. Its IUPAC name is 4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile
PubChem CID170557800
Molecular FormulaC9H7BrFNO
Molecular Weight244.06 g/mol
Exact Mass242.97
IUPAC Name4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile
SMILESCOCc1c(Br)ccc(C#N)c1F
InChIInChI=1S/C9H7BrFNO/c1-13-5-7-8(10)3-2-6(4-12)9(7)11/h2-3H,5H2,1H3
InChIKeyNMXBRNAWIRKKPI-UHFFFAOYSA-N
XLogP2.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
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2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
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4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile
CID 159254709
3,5-difluoro-4-(methoxymethyl)benzonitrile
CID 117279334
2,4-difluoro-3-methoxybenzonitrile
CID 3862763
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
2-fluoro-3-(methoxymethoxy)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile?
The IUPAC name of 4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile (CID 170557800) is 4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile.
What is the SMILES notation for 4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile?
The canonical SMILES for 4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile is COCc1c(Br)ccc(C#N)c1F.
What is the InChIKey of 4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile?
The InChIKey is NMXBRNAWIRKKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO/c1-13-5-7-8(10)3-2-6(4-12)9(7)11/h2-3H,5H2,1H3.
What are the key properties of 4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile?
4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile has a molecular weight of 244.06 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile is sourced from PubChem (CID 170557800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).