1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene

C23H32F4O — CID 129013900

IUPAC1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene
SMILESCCOc1ccc(C2CC[C@@H](C3CCC(C)(CC)CC3)C(F)(F)C2)c(F)c1F
InChIInChI=1S/C23H32F4O/c1-4-22(3)12-10-15(11-13-22)18-8-6-16(14-23(18,26)27)17-7-9-19(28-5-2)21(25)20(17)24/h7,9,15-16,18H,4-6,8,10-14H2,1-3H3/t15?,16?,18-,22?/m0/s1
InChIKeyKSWKBHHONQIFTO-RRYXTEJGSA-N
MW400.50 g/mol
LogP7.49
Rot. Bonds5

About 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene

1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene (PubChem CID 129013900) has the molecular formula C23H32F4O and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene
PubChem CID129013900
Molecular FormulaC23H32F4O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene
SMILESCCOc1ccc(C2CC[C@@H](C3CCC(C)(CC)CC3)C(F)(F)C2)c(F)c1F
InChIInChI=1S/C23H32F4O/c1-4-22(3)12-10-15(11-13-22)18-8-6-16(14-23(18,26)27)17-7-9-19(28-5-2)21(25)20(17)24/h7,9,15-16,18H,4-6,8,10-14H2,1-3H3/t15?,16?,18-,22?/m0/s1
InChIKeyKSWKBHHONQIFTO-RRYXTEJGSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene with MolForge

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Related Compounds

1-ethoxy-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3,3-difluorocyclohexyl]-2,3-difluorobenzene
CID 130261604
1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 130261244
2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine
CID 130261682
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
1-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]propan-1-ol
CID 118967053
4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene
CID 139604059
1-ethoxy-2,3-difluoro-4-[4-(3-methylidenecyclobutyl)cyclohexyl]benzene
CID 59346093
1-[4-(4,4-dimethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 126759194
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
1-[4-(4-ethyl-4-methylcyclohexyl)cyclohexyl]-2,3-difluoro-4-prop-2-enylbenzene
CID 126759201
1-[2-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 122484819

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene (CID 129013900) is 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene is CCOc1ccc(C2CC[C@@H](C3CCC(C)(CC)CC3)C(F)(F)C2)c(F)c1F.
What is the InChIKey of 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene?
The InChIKey is KSWKBHHONQIFTO-RRYXTEJGSA-N. The full InChI is InChI=1S/C23H32F4O/c1-4-22(3)12-10-15(11-13-22)18-8-6-16(14-23(18,26)27)17-7-9-19(28-5-2)21(25)20(17)24/h7,9,15-16,18H,4-6,8,10-14H2,1-3H3/t15?,16?,18-,22?/m0/s1.
What are the key properties of 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene?
1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene has a molecular weight of 400.50 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 129013900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).