1-(trifluoromethyl)-2-undecan-2-yloxybenzene

C18H27F3O — CID 150002093

IUPAC1-(trifluoromethyl)-2-undecan-2-yloxybenzene
SMILESCCCCCCCCCC(C)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C18H27F3O/c1-3-4-5-6-7-8-9-12-15(2)22-17-14-11-10-13-16(17)18(19,20)21/h10-11,13-15H,3-9,12H2,1-2H3
InChIKeyDBMWYCGKBGQXDQ-UHFFFAOYSA-N
MW316.41 g/mol
LogP6.61
Rot. Bonds10

About 1-(trifluoromethyl)-2-undecan-2-yloxybenzene

1-(trifluoromethyl)-2-undecan-2-yloxybenzene (PubChem CID 150002093) has the molecular formula C18H27F3O and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-(trifluoromethyl)-2-undecan-2-yloxybenzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-2-undecan-2-yloxybenzene
PubChem CID150002093
Molecular FormulaC18H27F3O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name1-(trifluoromethyl)-2-undecan-2-yloxybenzene
SMILESCCCCCCCCCC(C)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C18H27F3O/c1-3-4-5-6-7-8-9-12-15(2)22-17-14-11-10-13-16(17)18(19,20)21/h10-11,13-15H,3-9,12H2,1-2H3
InChIKeyDBMWYCGKBGQXDQ-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(trifluoromethyl)-2-undecan-2-yloxybenzene 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-nonan-2-yloxy-2-(trifluoromethyl)benzene
CID 130445178
N-methyl-4-[2-(trifluoromethyl)phenoxy]pentan-1-amine
CID 62451276
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
1-(difluoromethyl)-2-undecan-2-yloxybenzene
CID 150271588
(1R)-1-(2-octan-2-yloxyphenyl)ethanamine
CID 78937923
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507
1-ethenyl-2-nonan-2-yloxybenzene
CID 142728019
1-tert-butyl-2-pentan-2-yloxybenzene
CID 107888354
decan-2-yloxybenzene
CID 12838331
1-(2-octan-2-yloxyphenyl)propan-1-amine
CID 112678434
1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene
CID 142728021

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-2-undecan-2-yloxybenzene?
The IUPAC name of 1-(trifluoromethyl)-2-undecan-2-yloxybenzene (CID 150002093) is 1-(trifluoromethyl)-2-undecan-2-yloxybenzene.
What is the SMILES notation for 1-(trifluoromethyl)-2-undecan-2-yloxybenzene?
The canonical SMILES for 1-(trifluoromethyl)-2-undecan-2-yloxybenzene is CCCCCCCCCC(C)Oc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-2-undecan-2-yloxybenzene?
The InChIKey is DBMWYCGKBGQXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O/c1-3-4-5-6-7-8-9-12-15(2)22-17-14-11-10-13-16(17)18(19,20)21/h10-11,13-15H,3-9,12H2,1-2H3.
What are the key properties of 1-(trifluoromethyl)-2-undecan-2-yloxybenzene?
1-(trifluoromethyl)-2-undecan-2-yloxybenzene has a molecular weight of 316.41 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-2-undecan-2-yloxybenzene is sourced from PubChem (CID 150002093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).