2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile

C22H25F2N — CID 139896586

IUPAC2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile
SMILESCCCCCC[C@H](C)Cc1ccc(-c2ccc(F)c(C#N)c2F)cc1
InChIInChI=1S/C22H25F2N/c1-3-4-5-6-7-16(2)14-17-8-10-18(11-9-17)19-12-13-21(23)20(15-25)22(19)24/h8-13,16H,3-7,14H2,1-2H3/t16-/m0/s1
InChIKeyBREQATFBOSRCAU-INIZCTEOSA-N
MW341.45 g/mol
LogP6.65
Rot. Bonds8

About 2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile

2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile (PubChem CID 139896586) has the molecular formula C22H25F2N and a molecular weight of 341.45 g/mol. Its IUPAC name is 2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile
PubChem CID139896586
Molecular FormulaC22H25F2N
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile
SMILESCCCCCC[C@H](C)Cc1ccc(-c2ccc(F)c(C#N)c2F)cc1
InChIInChI=1S/C22H25F2N/c1-3-4-5-6-7-16(2)14-17-8-10-18(11-9-17)19-12-13-21(23)20(15-25)22(19)24/h8-13,16H,3-7,14H2,1-2H3/t16-/m0/s1
InChIKeyBREQATFBOSRCAU-INIZCTEOSA-N
XLogP6.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
ethane;2-methylheptylbenzene
CID 142204161
1-(2,8-dimethylnonyl)-4-fluorobenzene
CID 162726877
2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile
CID 22044556
4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
sodium 4-(2-methylundecyl)benzenesulfonate
CID 101088280
1-(2,8-dimethylnonyl)-4-fluorobenzene;ethane
CID 162726876
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
2-fluoro-5-(octan-2-yloxymethyl)benzonitrile
CID 107882167
4-(3-methyloctyl)benzonitrile
CID 142102737
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile?
The IUPAC name of 2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile (CID 139896586) is 2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile is CCCCCC[C@H](C)Cc1ccc(-c2ccc(F)c(C#N)c2F)cc1.
What is the InChIKey of 2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile?
The InChIKey is BREQATFBOSRCAU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25F2N/c1-3-4-5-6-7-16(2)14-17-8-10-18(11-9-17)19-12-13-21(23)20(15-25)22(19)24/h8-13,16H,3-7,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile?
2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[4-[(2S)-2-methyloctyl]phenyl]benzonitrile is sourced from PubChem (CID 139896586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).