CID 160839754

C42H75ClF8O — CID 160839754

IUPAC—
SMILESCC1(C)CCC=C1c1cc(CCl)ccc1-c1cc(C(F)(F)F)ccc1F.CC1(C)CCC=C1c1cc(CO)ccc1-c1cc(C(F)(F)F)ccc1F.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H]
InChIInChI=1S/C21H19ClF4.C21H20F4O.18H2/c1-20(2)9-3-4-18(20)16-10-13(12-22)5-7-15(16)17-11-14(21(24,25)26)6-8-19(17)23;1-20(2)9-3-4-18(20)16-10-13(12-26)5-7-15(16)17-11-14(21(23,24)25)6-8-19(17)22;;;;;;;;;;;;;;;;;;/h4-8,10-11H,3,9,12H2,1-2H3;4-8,10-11,26H,3,9,12H2,1-2H3;18*1H/i;;18*1+2T
InChIKeySHWIVFXFUUYMSG-WFUYMRFSSA-N
MW855.79 g/mol
LogP18.09
Rot. Bonds6

About CID 160839754

CID 160839754 (PubChem CID 160839754) has the molecular formula C42H75ClF8O and a molecular weight of 855.79 g/mol.

Molecular Properties

Compound NameCID 160839754
PubChem CID160839754
Molecular FormulaC42H75ClF8O
Molecular Weight855.79 g/mol
Exact Mass854.83
IUPAC Name—
SMILESCC1(C)CCC=C1c1cc(CCl)ccc1-c1cc(C(F)(F)F)ccc1F.CC1(C)CCC=C1c1cc(CO)ccc1-c1cc(C(F)(F)F)ccc1F.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H]
InChIInChI=1S/C21H19ClF4.C21H20F4O.18H2/c1-20(2)9-3-4-18(20)16-10-13(12-22)5-7-15(16)17-11-14(21(24,25)26)6-8-19(17)23;1-20(2)9-3-4-18(20)16-10-13(12-26)5-7-15(16)17-11-14(21(23,24)25)6-8-19(17)22;;;;;;;;;;;;;;;;;;/h4-8,10-11H,3,9,12H2,1-2H3;4-8,10-11,26H,3,9,12H2,1-2H3;18*1H/i;;18*1+2T
InChIKeySHWIVFXFUUYMSG-WFUYMRFSSA-N
XLogP18.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.79
LogP ≤ 518.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 160839754 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160839754?
The IUPAC name of CID 160839754 (CID 160839754) is not available.
What is the SMILES notation for CID 160839754?
The canonical SMILES for CID 160839754 is CC1(C)CCC=C1c1cc(CCl)ccc1-c1cc(C(F)(F)F)ccc1F.CC1(C)CCC=C1c1cc(CO)ccc1-c1cc(C(F)(F)F)ccc1F.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].
What is the InChIKey of CID 160839754?
The InChIKey is SHWIVFXFUUYMSG-WFUYMRFSSA-N. The full InChI is InChI=1S/C21H19ClF4.C21H20F4O.18H2/c1-20(2)9-3-4-18(20)16-10-13(12-22)5-7-15(16)17-11-14(21(24,25)26)6-8-19(17)23;1-20(2)9-3-4-18(20)16-10-13(12-26)5-7-15(16)17-11-14(21(23,24)25)6-8-19(17)22;;;;;;;;;;;;;;;;;;/h4-8,10-11H,3,9,12H2,1-2H3;4-8,10-11,26H,3,9,12H2,1-2H3;18*1H/i;;18*1+2T.
What are the key properties of CID 160839754?
CID 160839754 has a molecular weight of 855.79 g/mol, XLogP of 18.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160839754 is sourced from PubChem (CID 160839754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).