4-butyl-2-(difluoromethoxy)benzonitrile

C12H13F2NO — CID 162613149

IUPAC4-butyl-2-(difluoromethoxy)benzonitrile
SMILESCCCCc1ccc(C#N)c(OC(F)F)c1
InChIInChI=1S/C12H13F2NO/c1-2-3-4-9-5-6-10(8-15)11(7-9)16-12(13)14/h5-7,12H,2-4H2,1H3
InChIKeyQEFOZHPNLRICPT-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.50
Rot. Bonds5

About 4-butyl-2-(difluoromethoxy)benzonitrile

4-butyl-2-(difluoromethoxy)benzonitrile (PubChem CID 162613149) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-butyl-2-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-butyl-2-(difluoromethoxy)benzonitrile
PubChem CID162613149
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-butyl-2-(difluoromethoxy)benzonitrile
SMILESCCCCc1ccc(C#N)c(OC(F)F)c1
InChIInChI=1S/C12H13F2NO/c1-2-3-4-9-5-6-10(8-15)11(7-9)16-12(13)14/h5-7,12H,2-4H2,1H3
InChIKeyQEFOZHPNLRICPT-UHFFFAOYSA-N
XLogP3.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145
4-bromo-2-(4-butylphenoxy)benzonitrile
CID 114902523
2-(difluoromethoxy)-4-(4-fluorophenyl)benzonitrile
CID 175686576
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
1,2-bis(difluoromethoxy)-4-ethylbenzene
CID 70298002
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
3-(difluoromethoxy)pyridine-4-carbonitrile
CID 131231725
2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 175686575
4-pentyl-2-phenylbenzonitrile
CID 156772995

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(difluoromethoxy)benzonitrile?
The IUPAC name of 4-butyl-2-(difluoromethoxy)benzonitrile (CID 162613149) is 4-butyl-2-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 4-butyl-2-(difluoromethoxy)benzonitrile?
The canonical SMILES for 4-butyl-2-(difluoromethoxy)benzonitrile is CCCCc1ccc(C#N)c(OC(F)F)c1.
What is the InChIKey of 4-butyl-2-(difluoromethoxy)benzonitrile?
The InChIKey is QEFOZHPNLRICPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-2-3-4-9-5-6-10(8-15)11(7-9)16-12(13)14/h5-7,12H,2-4H2,1H3.
What are the key properties of 4-butyl-2-(difluoromethoxy)benzonitrile?
4-butyl-2-(difluoromethoxy)benzonitrile has a molecular weight of 225.24 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 162613149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).