ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene

C13H19F3 — CID 170769843

IUPACethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene
SMILESCC.CCC[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3.C2H6/c1-2-6-10(11(12,13)14)9-7-4-3-5-8-9;1-2/h3-5,7-8,10H,2,6H2,1H3;1-2H3/t10-;/m0./s1
InChIKeyLGORPACOBGXIPW-PPHPATTJSA-N
MW232.29 g/mol
LogP5.16
Rot. Bonds3

About ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene

ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene (PubChem CID 170769843) has the molecular formula C13H19F3 and a molecular weight of 232.29 g/mol. Its IUPAC name is ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene.

Molecular Properties

Compound Nameethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene
PubChem CID170769843
Molecular FormulaC13H19F3
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC Nameethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene
SMILESCC.CCC[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3.C2H6/c1-2-6-10(11(12,13)14)9-7-4-3-5-8-9;1-2/h3-5,7-8,10H,2,6H2,1H3;1-2H3/t10-;/m0./s1
InChIKeyLGORPACOBGXIPW-PPHPATTJSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.29
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze ethane;[(2S)-1,1,1-trifluoropentan-2-yl]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

(1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene
CID 143594544
[(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene
CID 102462937
(1,1,1-trifluoro-3-methoxypropan-2-yl)benzene
CID 176962079
N-(2,2,2-trifluoro-1-phenylethyl)octan-4-amine
CID 106024462
1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane
CID 145059782
1-phenyl-4-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]benzene
CID 139124399
(6,6,6-trifluoro-2,2-dimethylhexan-3-yl)benzene
CID 137470880
pentan-2-ylbenzene
CID 17627
4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene
CID 174807736
2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid
CID 57287807
1-methoxy-4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]benzene
CID 139809698
CID 19876403
CID 19876403

Frequently Asked Questions

What is the IUPAC name of ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene?
The IUPAC name of ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene (CID 170769843) is ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene.
What is the SMILES notation for ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene?
The canonical SMILES for ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene is CC.CCC[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene?
The InChIKey is LGORPACOBGXIPW-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13F3.C2H6/c1-2-6-10(11(12,13)14)9-7-4-3-5-8-9;1-2/h3-5,7-8,10H,2,6H2,1H3;1-2H3/t10-;/m0./s1.
What are the key properties of ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene?
ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene has a molecular weight of 232.29 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene is sourced from PubChem (CID 170769843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).