4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene

C84H117F6NO8 — CID 157417735

IUPAC4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene
SMILESC=CCOc1cc(C(C)(C)C)ccc1F.CC(C)(C)c1ccc(F)c(OC2CC2)c1.CC(C)(C)c1ccc(F)c(OCC2COC2)c1.CC(C)(C)c1ccc(F)c(OCCC2CC2)c1.CC(C)(C)c1ccc(F)c(OCCN2CCOCC2)c1.CCCOc1cc(C(C)(C)C)ccc1F
InChIInChI=1S/C16H24FNO2.C15H21FO.C14H19FO2.C13H17FO.C13H19FO.C13H17FO/c1-16(2,3)13-4-5-14(17)15(12-13)20-11-8-18-6-9-19-10-7-18;1-15(2,3)12-6-7-13(16)14(10-12)17-9-8-11-4-5-11;1-14(2,3)11-4-5-12(15)13(6-11)17-9-10-7-16-8-10;1-13(2,3)9-4-7-11(14)12(8-9)15-10-5-6-10;2*1-5-8-15-12-9-10(13(2,3)4)6-7-11(12)14/h4-5,12H,6-11H2,1-3H3;6-7,10-11H,4-5,8-9H2,1-3H3;4-6,10H,7-9H2,1-3H3;4,7-8,10H,5-6H2,1-3H3;6-7,9H,5,8H2,1-4H3;5-7,9H,1,8H2,2-4H3
InChIKeyBPAWVZYWMQMWGR-UHFFFAOYSA-N
MW1382.85 g/mol
LogP21.55
Rot. Bonds19

About 4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene

4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene (PubChem CID 157417735) has the molecular formula C84H117F6NO8 and a molecular weight of 1382.85 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene
PubChem CID157417735
Molecular FormulaC84H117F6NO8
Molecular Weight1382.85 g/mol
Exact Mass1381.87
IUPAC Name4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene
SMILESC=CCOc1cc(C(C)(C)C)ccc1F.CC(C)(C)c1ccc(F)c(OC2CC2)c1.CC(C)(C)c1ccc(F)c(OCC2COC2)c1.CC(C)(C)c1ccc(F)c(OCCC2CC2)c1.CC(C)(C)c1ccc(F)c(OCCN2CCOCC2)c1.CCCOc1cc(C(C)(C)C)ccc1F
InChIInChI=1S/C16H24FNO2.C15H21FO.C14H19FO2.C13H17FO.C13H19FO.C13H17FO/c1-16(2,3)13-4-5-14(17)15(12-13)20-11-8-18-6-9-19-10-7-18;1-15(2,3)12-6-7-13(16)14(10-12)17-9-8-11-4-5-11;1-14(2,3)11-4-5-12(15)13(6-11)17-9-10-7-16-8-10;1-13(2,3)9-4-7-11(14)12(8-9)15-10-5-6-10;2*1-5-8-15-12-9-10(13(2,3)4)6-7-11(12)14/h4-5,12H,6-11H2,1-3H3;6-7,10-11H,4-5,8-9H2,1-3H3;4-6,10H,7-9H2,1-3H3;4,7-8,10H,5-6H2,1-3H3;6-7,9H,5,8H2,1-4H3;5-7,9H,1,8H2,2-4H3
InChIKeyBPAWVZYWMQMWGR-UHFFFAOYSA-N
XLogP21.55
TPSA77.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001382.85
LogP ≤ 521.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene?
The IUPAC name of 4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene (CID 157417735) is 4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene.
What is the SMILES notation for 4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene?
The canonical SMILES for 4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene is C=CCOc1cc(C(C)(C)C)ccc1F.CC(C)(C)c1ccc(F)c(OC2CC2)c1.CC(C)(C)c1ccc(F)c(OCC2COC2)c1.CC(C)(C)c1ccc(F)c(OCCC2CC2)c1.CC(C)(C)c1ccc(F)c(OCCN2CCOCC2)c1.CCCOc1cc(C(C)(C)C)ccc1F.
What is the InChIKey of 4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene?
The InChIKey is BPAWVZYWMQMWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2.C15H21FO.C14H19FO2.C13H17FO.C13H19FO.C13H17FO/c1-16(2,3)13-4-5-14(17)15(12-13)20-11-8-18-6-9-19-10-7-18;1-15(2,3)12-6-7-13(16)14(10-12)17-9-8-11-4-5-11;1-14(2,3)11-4-5-12(15)13(6-11)17-9-10-7-16-8-10;1-13(2,3)9-4-7-11(14)12(8-9)15-10-5-6-10;2*1-5-8-15-12-9-10(13(2,3)4)6-7-11(12)14/h4-5,12H,6-11H2,1-3H3;6-7,10-11H,4-5,8-9H2,1-3H3;4-6,10H,7-9H2,1-3H3;4,7-8,10H,5-6H2,1-3H3;6-7,9H,5,8H2,1-4H3;5-7,9H,1,8H2,2-4H3.
What are the key properties of 4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene?
4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene has a molecular weight of 1382.85 g/mol, XLogP of 21.55, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-cyclopropylethoxy)-1-fluorobenzene;4-tert-butyl-2-cyclopropyloxy-1-fluorobenzene;4-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]morpholine;3-[(5-tert-butyl-2-fluorophenoxy)methyl]oxetane;4-tert-butyl-1-fluoro-2-prop-2-enoxybenzene;4-tert-butyl-1-fluoro-2-propoxybenzene is sourced from PubChem (CID 157417735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).