4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile

C9H7ClFNO — CID 117288861

IUPAC4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile
SMILESCOc1c(F)c(C#N)cc(C)c1Cl
InChIInChI=1S/C9H7ClFNO/c1-5-3-6(4-12)8(11)9(13-2)7(5)10/h3H,1-2H3
InChIKeyXTPBJYCNWXLZFG-UHFFFAOYSA-N
MW199.61 g/mol
LogP2.67
Rot. Bonds1

About 4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile

4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile (PubChem CID 117288861) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile
PubChem CID117288861
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile
SMILESCOc1c(F)c(C#N)cc(C)c1Cl
InChIInChI=1S/C9H7ClFNO/c1-5-3-6(4-12)8(11)9(13-2)7(5)10/h3H,1-2H3
InChIKeyXTPBJYCNWXLZFG-UHFFFAOYSA-N
XLogP2.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-3-methoxy-4-methylbenzonitrile
CID 117278975
1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine
CID 117310383
2,4-difluoro-3-methoxybenzonitrile
CID 3862763
3-chloro-2,5-dimethoxy-4-methylbenzonitrile
CID 117302242
4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 117343961
5-chloro-2,3-dimethoxy-4-methylbenzonitrile
CID 117302233
1-bromo-4-chloro-3-methoxy-2,5-dimethylbenzene
CID 84803778
4-bromo-2-chloro-3-methoxybenzonitrile
CID 130064387
(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117331523
3-chloro-4-methoxy-5-methylpyridine-2-carbonitrile
CID 155138707
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
4-amino-2-fluoro-3,5-dimethylbenzonitrile
CID 156889855

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile?
The IUPAC name of 4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile (CID 117288861) is 4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile.
What is the SMILES notation for 4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile?
The canonical SMILES for 4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile is COc1c(F)c(C#N)cc(C)c1Cl.
What is the InChIKey of 4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile?
The InChIKey is XTPBJYCNWXLZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c1-5-3-6(4-12)8(11)9(13-2)7(5)10/h3H,1-2H3.
What are the key properties of 4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile?
4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile has a molecular weight of 199.61 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile is sourced from PubChem (CID 117288861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).