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

C14H9BrFNO — CID 107658057

IUPAC3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
SMILESCc1cccc(Oc2ccc(C#N)cc2Br)c1F
InChIInChI=1S/C14H9BrFNO/c1-9-3-2-4-13(14(9)16)18-12-6-5-10(8-17)7-11(12)15/h2-7H,1H3
InChIKeyMTRVXFHRHHSMEU-UHFFFAOYSA-N
MW306.13 g/mol
LogP4.56
Rot. Bonds2

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

3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile (PubChem CID 107658057) has the molecular formula C14H9BrFNO and a molecular weight of 306.13 g/mol. Its IUPAC name is 3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
PubChem CID107658057
Molecular FormulaC14H9BrFNO
Molecular Weight306.13 g/mol
Exact Mass304.99
IUPAC Name3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
SMILESCc1cccc(Oc2ccc(C#N)cc2Br)c1F
InChIInChI=1S/C14H9BrFNO/c1-9-3-2-4-13(14(9)16)18-12-6-5-10(8-17)7-11(12)15/h2-7H,1H3
InChIKeyMTRVXFHRHHSMEU-UHFFFAOYSA-N
XLogP4.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 43657436
3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile
CID 66667307
3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid
CID 107661525
4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
CID 43657243
3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
CID 82797320
2-(2-bromo-4-cyanophenoxy)-5-fluorobenzoic acid
CID 82801775
4-(2-fluorophenoxy)-3-methylbenzonitrile
CID 54934331
2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 107534253
3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107658012
3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile
CID 82787731

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile?
The IUPAC name of 3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile (CID 107658057) is 3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile?
The canonical SMILES for 3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile is Cc1cccc(Oc2ccc(C#N)cc2Br)c1F.
What is the InChIKey of 3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile?
The InChIKey is MTRVXFHRHHSMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO/c1-9-3-2-4-13(14(9)16)18-12-6-5-10(8-17)7-11(12)15/h2-7H,1H3.
What are the key properties of 3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile?
3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile has a molecular weight of 306.13 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile is sourced from PubChem (CID 107658057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).