2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C29H45F9O3 — CID 23405403

IUPAC2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCCOC(C)OC1(C(F)(F)F)CCC(C(CC)CC(C)C23CCC(C2)C(C(O)(C(F)(F)F)C(F)(F)F)C3)CC1
InChIInChI=1S/C29H45F9O3/c1-5-7-14-40-19(4)41-25(27(30,31)32)12-9-21(10-13-25)20(6-2)15-18(3)24-11-8-22(16-24)23(17-24)26(39,28(33,34)35)29(36,37)38/h18-23,39H,5-17H2,1-4H3
InChIKeyMBGIPFAIXWKIOV-UHFFFAOYSA-N
MW612.66 g/mol
LogP9.37
Rot. Bonds12

About 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 23405403) has the molecular formula C29H45F9O3 and a molecular weight of 612.66 g/mol. Its IUPAC name is 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID23405403
Molecular FormulaC29H45F9O3
Molecular Weight612.66 g/mol
Exact Mass612.32
IUPAC Name2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCCOC(C)OC1(C(F)(F)F)CCC(C(CC)CC(C)C23CCC(C2)C(C(O)(C(F)(F)F)C(F)(F)F)C3)CC1
InChIInChI=1S/C29H45F9O3/c1-5-7-14-40-19(4)41-25(27(30,31)32)12-9-21(10-13-25)20(6-2)15-18(3)24-11-8-22(16-24)23(17-24)26(39,28(33,34)35)29(36,37)38/h18-23,39H,5-17H2,1-4H3
InChIKeyMBGIPFAIXWKIOV-UHFFFAOYSA-N
XLogP9.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

4-ethenyl-1-(1-propoxyethoxy)-1-(trifluoromethyl)cyclohexane
CID 23405327
4-ethenyl-1-(1-ethoxyethoxy)-1-(trifluoromethyl)cyclohexane
CID 23405320
1-butoxyethoxymethanol
CID 19047949
9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891367
2-(1-butoxyethoxy)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-1-ol
CID 18995413
3-(1-butoxyethoxy)propan-1-ol
CID 54457983
1-[(1S)-1-(2,2,3,3-tetrafluoropropoxy)ethoxy]butane
CID 95757070
6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
CID 98454618
1-(1-butoxyethoxy)-2-methylbutane
CID 90476041
4-ethenyl-1-(1-methoxyethoxy)-1-(trifluoromethyl)cyclohexane
CID 23405324
(2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane
CID 98041582
9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891333

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 23405403) is 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCCCOC(C)OC1(C(F)(F)F)CCC(C(CC)CC(C)C23CCC(C2)C(C(O)(C(F)(F)F)C(F)(F)F)C3)CC1.
What is the InChIKey of 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is MBGIPFAIXWKIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F9O3/c1-5-7-14-40-19(4)41-25(27(30,31)32)12-9-21(10-13-25)20(6-2)15-18(3)24-11-8-22(16-24)23(17-24)26(39,28(33,34)35)29(36,37)38/h18-23,39H,5-17H2,1-4H3.
What are the key properties of 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 612.66 g/mol, XLogP of 9.37, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1-butoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 23405403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).