1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene

C21H24F2 — CID 54411513

IUPAC1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene
SMILES[2H][C@@H]1C[C@@H](CCC)CC([2H])([2H])C1c1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H24F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22)21(23)14-19/h8-16H,2-7H2,1H3/t15-,16?/i6D,7D2/t6-,15-,16?/m1/s1
InChIKeyVULXHDGYVHCLLN-UXWQSPTMSA-N
MW317.44 g/mol
LogP6.71
Rot. Bonds4

About 1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene

1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene (PubChem CID 54411513) has the molecular formula C21H24F2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene
PubChem CID54411513
Molecular FormulaC21H24F2
Molecular Weight317.44 g/mol
Exact Mass317.20
IUPAC Name1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene
SMILES[2H][C@@H]1C[C@@H](CCC)CC([2H])([2H])C1c1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H24F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22)21(23)14-19/h8-16H,2-7H2,1H3/t15-,16?/i6D,7D2/t6-,15-,16?/m1/s1
InChIKeyVULXHDGYVHCLLN-UXWQSPTMSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.44
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene
CID 54185149
1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 59967324
1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 173275885
1,2-difluoro-4-[4-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]phenyl]benzene
CID 139710818
1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene
CID 58839945
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 54571988
4-[4-(3,4-difluorophenyl)phenyl]-1-(4-pentylcyclohexyl)silinane
CID 54734843
2-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]phenyl]-1-(4-propylcyclohexyl)benzene
CID 21265243
1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene
CID 54568264
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene (CID 54411513) is 1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene is [2H][C@@H]1C[C@@H](CCC)CC([2H])([2H])C1c1ccc(-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene?
The InChIKey is VULXHDGYVHCLLN-UXWQSPTMSA-N. The full InChI is InChI=1S/C21H24F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22)21(23)14-19/h8-16H,2-7H2,1H3/t15-,16?/i6D,7D2/t6-,15-,16?/m1/s1.
What are the key properties of 1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene?
1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene has a molecular weight of 317.44 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene is sourced from PubChem (CID 54411513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).