1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene

C23H34F2 — CID 139604028

IUPAC1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene
SMILESCCCC1CCC([C@H]2CC[C@H](c3ccc(CC)cc3)C(F)(F)C2)CC1
InChIInChI=1S/C23H34F2/c1-3-5-18-8-10-19(11-9-18)21-14-15-22(23(24,25)16-21)20-12-6-17(4-2)7-13-20/h6-7,12-13,18-19,21-22H,3-5,8-11,14-16H2,1-2H3/t18?,19?,21-,22+/m0/s1
InChIKeyFMNRJOUWFPKNOB-IJZHQTRZSA-N
MW348.52 g/mol
LogP7.37
Rot. Bonds5

About 1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene

1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene (PubChem CID 139604028) has the molecular formula C23H34F2 and a molecular weight of 348.52 g/mol. Its IUPAC name is 1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene
PubChem CID139604028
Molecular FormulaC23H34F2
Molecular Weight348.52 g/mol
Exact Mass348.26
IUPAC Name1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene
SMILESCCCC1CCC([C@H]2CC[C@H](c3ccc(CC)cc3)C(F)(F)C2)CC1
InChIInChI=1S/C23H34F2/c1-3-5-18-8-10-19(11-9-18)21-14-15-22(23(24,25)16-21)20-12-6-17(4-2)7-13-20/h6-7,12-13,18-19,21-22H,3-5,8-11,14-16H2,1-2H3/t18?,19?,21-,22+/m0/s1
InChIKeyFMNRJOUWFPKNOB-IJZHQTRZSA-N
XLogP7.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.52
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(1R,4S)-2,2-difluoro-4-propylcyclohexyl]-4-propylbenzene
CID 67878604
4-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene
CID 139604058
4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid
CID 155218145
1,1-difluoro-2-methyl-5-(4-propylcyclohexyl)cyclohexane
CID 69029660
1-ethenyl-4-(4-propylcyclohexyl)cyclohexane;1-ethyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 145309431
1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 130352097
1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethenyl]benzene
CID 141224926
ethane;1-ethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 144529338
carbamic acid;1-ethyl-4-(4-propylcyclohexyl)benzene
CID 70401958
1-methyl-4-[[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
CID 58932728
1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene
CID 21353157
1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene
CID 130352201

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene?
The IUPAC name of 1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene (CID 139604028) is 1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene.
What is the SMILES notation for 1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene?
The canonical SMILES for 1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene is CCCC1CCC([C@H]2CC[C@H](c3ccc(CC)cc3)C(F)(F)C2)CC1.
What is the InChIKey of 1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene?
The InChIKey is FMNRJOUWFPKNOB-IJZHQTRZSA-N. The full InChI is InChI=1S/C23H34F2/c1-3-5-18-8-10-19(11-9-18)21-14-15-22(23(24,25)16-21)20-12-6-17(4-2)7-13-20/h6-7,12-13,18-19,21-22H,3-5,8-11,14-16H2,1-2H3/t18?,19?,21-,22+/m0/s1.
What are the key properties of 1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene?
1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene has a molecular weight of 348.52 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene is sourced from PubChem (CID 139604028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).