1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene

C22H36F2O — CID 152738135

IUPAC1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
SMILESCCCCCCCCC(CCCc1cc(F)cc(F)c1)C(C)(C)OC
InChIInChI=1S/C22H36F2O/c1-5-6-7-8-9-10-13-19(22(2,3)25-4)14-11-12-18-15-20(23)17-21(24)16-18/h15-17,19H,5-14H2,1-4H3
InChIKeyZZAOTIDQEJYNAT-UHFFFAOYSA-N
MW354.53 g/mol
LogP7.08
Rot. Bonds13

About 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene

1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene (PubChem CID 152738135) has the molecular formula C22H36F2O and a molecular weight of 354.53 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
PubChem CID152738135
Molecular FormulaC22H36F2O
Molecular Weight354.53 g/mol
Exact Mass354.27
IUPAC Name1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
SMILESCCCCCCCCC(CCCc1cc(F)cc(F)c1)C(C)(C)OC
InChIInChI=1S/C22H36F2O/c1-5-6-7-8-9-10-13-19(22(2,3)25-4)14-11-12-18-15-20(23)17-21(24)16-18/h15-17,19H,5-14H2,1-4H3
InChIKeyZZAOTIDQEJYNAT-UHFFFAOYSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene 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

1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
CID 151293119
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1-[6-(1,1-dimethoxyethyl)tetradecyl]-4-fluorobenzene
CID 150917008
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703
1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene
CID 150484327
4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
CID 150155603
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
CID 151548210
2-(2-methoxypropan-2-yl)decan-1-amine
CID 150082412

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene?
The IUPAC name of 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene (CID 152738135) is 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene is CCCCCCCCC(CCCc1cc(F)cc(F)c1)C(C)(C)OC.
What is the InChIKey of 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene?
The InChIKey is ZZAOTIDQEJYNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2O/c1-5-6-7-8-9-10-13-19(22(2,3)25-4)14-11-12-18-15-20(23)17-21(24)16-18/h15-17,19H,5-14H2,1-4H3.
What are the key properties of 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene?
1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene has a molecular weight of 354.53 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene is sourced from PubChem (CID 152738135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).