1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene

C28H44F6 — CID 174732520

IUPAC1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
SMILESCCCCCCCCCCCCCCCCCCC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C28H44F6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(2)25-21-20-24(27(29,30)31)22-26(25)28(32,33)34/h20-23H,3-19H2,1-2H3
InChIKeyIKEFANOACWAFSW-UHFFFAOYSA-N
MW494.65 g/mol
LogP11.48
Rot. Bonds18

About 1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene

1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene (PubChem CID 174732520) has the molecular formula C28H44F6 and a molecular weight of 494.65 g/mol. Its IUPAC name is 1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
PubChem CID174732520
Molecular FormulaC28H44F6
Molecular Weight494.65 g/mol
Exact Mass494.33
IUPAC Name1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
SMILESCCCCCCCCCCCCCCCCCCC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C28H44F6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(2)25-21-20-24(27(29,30)31)22-26(25)28(32,33)34/h20-23H,3-19H2,1-2H3
InChIKeyIKEFANOACWAFSW-UHFFFAOYSA-N
XLogP11.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[2,5-bis(trifluoromethyl)phenyl]-[2-hexan-2-yl-5-(trifluoromethyl)phenyl]phosphane
CID 130460276
2-heptan-2-yl-5-(trifluoromethyl)benzonitrile
CID 175989174
1-heptan-2-yl-4-(trifluoromethyl)benzene
CID 167049973
1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 20613821
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171210265
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
N-ethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]hexan-1-amine
CID 102758491
1-[2-(trifluoromethyl)phenyl]decan-1-amine
CID 115831210
2-methyl-N-octan-2-yl-5-(trifluoromethyl)aniline
CID 66480732
4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
CID 146382779
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824

Frequently Asked Questions

What is the IUPAC name of 1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene?
The IUPAC name of 1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene (CID 174732520) is 1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene is CCCCCCCCCCCCCCCCCCC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene?
The InChIKey is IKEFANOACWAFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(2)25-21-20-24(27(29,30)31)22-26(25)28(32,33)34/h20-23H,3-19H2,1-2H3.
What are the key properties of 1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene?
1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene has a molecular weight of 494.65 g/mol, XLogP of 11.48, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene is sourced from PubChem (CID 174732520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).