1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane

C12H9F11 — CID 174165148

IUPAC1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane
SMILESCC(F)(F)CC(F)(F)F.FC(F)(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H4F6.C4H5F5/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14;1-3(5,6)2-4(7,8)9/h1-4H;2H2,1H3
InChIKeyDEDMCINNXLPCDQ-UHFFFAOYSA-N
MW362.18 g/mol
LogP6.32
Rot. Bonds1

About 1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane

1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane (PubChem CID 174165148) has the molecular formula C12H9F11 and a molecular weight of 362.18 g/mol. Its IUPAC name is 1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane.

Molecular Properties

Compound Name1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane
PubChem CID174165148
Molecular FormulaC12H9F11
Molecular Weight362.18 g/mol
Exact Mass362.05
IUPAC Name1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane
SMILESCC(F)(F)CC(F)(F)F.FC(F)(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H4F6.C4H5F5/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14;1-3(5,6)2-4(7,8)9/h1-4H;2H2,1H3
InChIKeyDEDMCINNXLPCDQ-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.18
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2S)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 138977962
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
1-amino-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62774941
1-[(E)-3,3-dimethylbut-1-enyl]-4-(trifluoromethyl)benzene
CID 22975197
2-fluoro-N-methyl-2-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 105495770
4,4,4-trifluoro-2-(4-methylphenyl)butan-2-ol
CID 102471163
2-[4-(trifluoromethyl)phenyl]but-3-en-2-amine
CID 10512852
1-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 139245832
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane?
The IUPAC name of 1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane (CID 174165148) is 1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane.
What is the SMILES notation for 1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane?
The canonical SMILES for 1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane is CC(F)(F)CC(F)(F)F.FC(F)(F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane?
The InChIKey is DEDMCINNXLPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6.C4H5F5/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14;1-3(5,6)2-4(7,8)9/h1-4H;2H2,1H3.
What are the key properties of 1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane?
1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane has a molecular weight of 362.18 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane is sourced from PubChem (CID 174165148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).