1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane

C18H32F2O2 — CID 130256718

IUPAC1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane
SMILESCCCCOC1CCC(OCC2CCC(C)CC2)C(F)C1F
InChIInChI=1S/C18H32F2O2/c1-3-4-11-21-15-9-10-16(18(20)17(15)19)22-12-14-7-5-13(2)6-8-14/h13-18H,3-12H2,1-2H3
InChIKeyMMHPJIRGQSVHBA-UHFFFAOYSA-N
MW318.45 g/mol
LogP4.85
Rot. Bonds7

About 1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane

1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane (PubChem CID 130256718) has the molecular formula C18H32F2O2 and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane
PubChem CID130256718
Molecular FormulaC18H32F2O2
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Name1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane
SMILESCCCCOC1CCC(OCC2CCC(C)CC2)C(F)C1F
InChIInChI=1S/C18H32F2O2/c1-3-4-11-21-15-9-10-16(18(20)17(15)19)22-12-14-7-5-13(2)6-8-14/h13-18H,3-12H2,1-2H3
InChIKeyMMHPJIRGQSVHBA-UHFFFAOYSA-N
XLogP4.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 54.85
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-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane
CID 90437547
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-pentylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 149059945
1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181708
3-(cyclopropylmethoxy)-4,6-difluoro-7-[(4-propylcyclohexyl)methoxy]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 149021986
1-methyl-4-[(4-propoxycyclohexyl)oxymethyl]cyclohexane
CID 137428589
7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 140675469
1-methyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane
CID 20516714
1,2-dibutoxycyclohexane
CID 24962665
2-butoxycyclobutan-1-ol
CID 123438323
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane
CID 118592218
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane (CID 130256718) is 1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane is CCCCOC1CCC(OCC2CCC(C)CC2)C(F)C1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane?
The InChIKey is MMHPJIRGQSVHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F2O2/c1-3-4-11-21-15-9-10-16(18(20)17(15)19)22-12-14-7-5-13(2)6-8-14/h13-18H,3-12H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane?
1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane has a molecular weight of 318.45 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane is sourced from PubChem (CID 130256718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).