1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane

C30H51F3O2 — CID 90437547

IUPAC1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane
SMILESCCCCOC1CCC(C2CCC(OCC3CCC([C@@H]4CCC(C)CC4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C30H51F3O2/c1-3-4-17-34-24-12-10-23(11-13-24)26-15-16-28(30(33)29(26)32)35-19-21-6-8-22(9-7-21)25-14-5-20(2)18-27(25)31/h20-30H,3-19H2,1-2H3/t20?,21?,22?,23?,24?,25-,26?,27?,28?,29?,30?/m0/s1
InChIKeyWNQHAKALGIACTN-CTSHQTRLSA-N
MW500.73 g/mol
LogP8.41
Rot. Bonds9

About 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane

1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane (PubChem CID 90437547) has the molecular formula C30H51F3O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane
PubChem CID90437547
Molecular FormulaC30H51F3O2
Molecular Weight500.73 g/mol
Exact Mass500.38
IUPAC Name1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane
SMILESCCCCOC1CCC(C2CCC(OCC3CCC([C@@H]4CCC(C)CC4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C30H51F3O2/c1-3-4-17-34-24-12-10-23(11-13-24)26-15-16-28(30(33)29(26)32)35-19-21-6-8-22(9-7-21)25-14-5-20(2)18-27(25)31/h20-30H,3-19H2,1-2H3/t20?,21?,22?,23?,24?,25-,26?,27?,28?,29?,30?/m0/s1
InChIKeyWNQHAKALGIACTN-CTSHQTRLSA-N
XLogP8.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Pentylcyclohexoxy)methyl]-4-(4-propylcyclohexyl)cyclohexane
CID 22886322
(trans,trans)-4-Propyl-4a(2)-[[(trans-4-propylcyclohexyl)oxy]methyl]-1,1a(2)-bicyclohexyl
CID 22886327
1-Ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 57298880
1-Ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 118971049
1-(1,1,2,2,2-Pentafluoroethoxy)-4-(4-propylcyclohexyl)cyclohexane
CID 11198653
1-Propyl-4-[4-(1,2,2,2-tetrafluoroethoxy)cyclohexyl]cyclohexane
CID 15218814
1-Ethoxy-4-[4-(2-fluoroethyl)cyclohexyl]cyclohexane
CID 18344108
1-Nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026510
1-Propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026514
1-Ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026535
1-Octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026562
1-Pentoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026563

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane?
The IUPAC name of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane (CID 90437547) is 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane?
The canonical SMILES for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane is CCCCOC1CCC(C2CCC(OCC3CCC([C@@H]4CCC(C)CC4F)CC3)C(F)C2F)CC1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane?
The InChIKey is WNQHAKALGIACTN-CTSHQTRLSA-N. The full InChI is InChI=1S/C30H51F3O2/c1-3-4-17-34-24-12-10-23(11-13-24)26-15-16-28(30(33)29(26)32)35-19-21-6-8-22(9-7-21)25-14-5-20(2)18-27(25)31/h20-30H,3-19H2,1-2H3/t20?,21?,22?,23?,24?,25-,26?,27?,28?,29?,30?/m0/s1.
What are the key properties of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane?
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane has a molecular weight of 500.73 g/mol, XLogP of 8.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane is sourced from PubChem (CID 90437547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).