2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile

C18H25F2NO — CID 151705532

IUPAC2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile
SMILESN#CCc1ccccc1OCCCCCCCCCC(F)F
InChIInChI=1S/C18H25F2NO/c19-18(20)12-6-4-2-1-3-5-9-15-22-17-11-8-7-10-16(17)13-14-21/h7-8,10-11,18H,1-6,9,12-13,15H2
InChIKeyRFMNZVPJUAXFHS-UHFFFAOYSA-N
MW309.40 g/mol
LogP5.52
Rot. Bonds12

About 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile

2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile (PubChem CID 151705532) has the molecular formula C18H25F2NO and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile
PubChem CID151705532
Molecular FormulaC18H25F2NO
Molecular Weight309.40 g/mol
Exact Mass309.19
IUPAC Name2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile
SMILESN#CCc1ccccc1OCCCCCCCCCC(F)F
InChIInChI=1S/C18H25F2NO/c19-18(20)12-6-4-2-1-3-5-9-15-22-17-11-8-7-10-16(17)13-14-21/h7-8,10-11,18H,1-6,9,12-13,15H2
InChIKeyRFMNZVPJUAXFHS-UHFFFAOYSA-N
XLogP5.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-pentoxyphenyl)acetonitrile
CID 19869712
1-(bromomethyl)-2-(10,10-difluorodecoxy)benzene
CID 152671915
2-[2-(cyanomethoxy)phenyl]acetonitrile
CID 55267337
dichloroplatinum;2-[2-(difluoromethoxy)phenyl]acetonitrile
CID 159199429
2-(2-but-3-enoxyphenyl)acetonitrile
CID 118308847
azane;dichloroplatinum;2-(2-methoxyphenyl)acetonitrile
CID 87598174
1-ethyl-2-heptoxybenzene
CID 22723794
5-(2-ethylphenoxy)-2-(4-fluorophenyl)pentanenitrile
CID 82137122
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656
2-(6,6-difluorohexyl)aniline
CID 70016284
1-butyl-2-nonoxybenzene
CID 118255282

Frequently Asked Questions

What is the IUPAC name of 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile (CID 151705532) is 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile is N#CCc1ccccc1OCCCCCCCCCC(F)F.
What is the InChIKey of 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile?
The InChIKey is RFMNZVPJUAXFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO/c19-18(20)12-6-4-2-1-3-5-9-15-22-17-11-8-7-10-16(17)13-14-21/h7-8,10-11,18H,1-6,9,12-13,15H2.
What are the key properties of 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile?
2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile has a molecular weight of 309.40 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile is sourced from PubChem (CID 151705532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).