1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene

C21H30F2 — CID 173275885

IUPAC1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILES[2H]C1C(c2ccc(F)c(F)c2)C([2H])([2H])C([2H])([2H])[C@H](C2CCC(CCC)CC2)[C@@H]1[2H]
InChIInChI=1S/C21H30F2/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/h12-18H,2-11H2,1H3/t15?,16?,17-,18?/i8D,9D2,10D,11D2/t8-,10?,15?,16?,17-,18?/m1/s1
InChIKeyFSWZOZXLWVWJAH-HMVHAZCVSA-N
MW326.50 g/mol
LogP6.85
Rot. Bonds4

About 1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene

1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 173275885) has the molecular formula C21H30F2 and a molecular weight of 326.50 g/mol. Its IUPAC name is 1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID173275885
Molecular FormulaC21H30F2
Molecular Weight326.50 g/mol
Exact Mass326.27
IUPAC Name1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILES[2H]C1C(c2ccc(F)c(F)c2)C([2H])([2H])C([2H])([2H])[C@H](C2CCC(CCC)CC2)[C@@H]1[2H]
InChIInChI=1S/C21H30F2/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/h12-18H,2-11H2,1H3/t15?,16?,17-,18?/i8D,9D2,10D,11D2/t8-,10?,15?,16?,17-,18?/m1/s1
InChIKeyFSWZOZXLWVWJAH-HMVHAZCVSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(3,4-difluorophenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;molecular hydrogen
CID 159397311
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1,2-difluoro-4-[4-[(4-propylcyclohexyl)methyl]cyclohexyl]benzene
CID 20657061
1-ethyl-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 14693031
1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene
CID 54411513
1,2-difluoro-4-(3-propylcyclobutyl)benzene
CID 19387615
1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene
CID 54185149
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-ethylsilane
CID 137327778
4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 144971677

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 173275885) is 1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene is [2H]C1C(c2ccc(F)c(F)c2)C([2H])([2H])C([2H])([2H])[C@H](C2CCC(CCC)CC2)[C@@H]1[2H].
What is the InChIKey of 1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is FSWZOZXLWVWJAH-HMVHAZCVSA-N. The full InChI is InChI=1S/C21H30F2/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/h12-18H,2-11H2,1H3/t15?,16?,17-,18?/i8D,9D2,10D,11D2/t8-,10?,15?,16?,17-,18?/m1/s1.
What are the key properties of 1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene?
1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 326.50 g/mol, XLogP of 6.85, 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-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 173275885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).