1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene

C17H26FIO — CID 11079706

IUPAC1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene
SMILESCC(C)(C)c1cc(I)c(OCCCF)c(C(C)(C)C)c1
InChIInChI=1S/C17H26FIO/c1-16(2,3)12-10-13(17(4,5)6)15(14(19)11-12)20-9-7-8-18/h10-11H,7-9H2,1-6H3
InChIKeyDPRMTPWSTTULLY-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.62
Rot. Bonds4

About 1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene

1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene (PubChem CID 11079706) has the molecular formula C17H26FIO and a molecular weight of 392.30 g/mol. Its IUPAC name is 1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene.

Molecular Properties

Compound Name1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene
PubChem CID11079706
Molecular FormulaC17H26FIO
Molecular Weight392.30 g/mol
Exact Mass392.10
IUPAC Name1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene
SMILESCC(C)(C)c1cc(I)c(OCCCF)c(C(C)(C)C)c1
InChIInChI=1S/C17H26FIO/c1-16(2,3)12-10-13(17(4,5)6)15(14(19)11-12)20-9-7-8-18/h10-11H,7-9H2,1-6H3
InChIKeyDPRMTPWSTTULLY-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-ditert-butyl-3-iodo-2-methoxybenzene
CID 13068630
5-tert-butyl-2-(2-fluoroethoxy)-1,3-dimethylbenzene
CID 143945190
(2-butoxy-3,5-ditert-butylphenyl)boronic acid
CID 22345412
[4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate
CID 10876948
dihydroxy-(2,4,6-tritert-butylphenyl)peroxysilane
CID 162081075
3-(3,5-ditert-butyl-2-ethoxyphenyl)propan-1-ol
CID 21199253
2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
CID 154988642
2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol
CID 67327177
(2,4,6-tritert-butylphenyl) nitrite
CID 14950011
2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene
CID 178068798
25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101368304
bis(2,4-ditert-butyl-6-methylphenoxy)-fluorophosphane
CID 54348247

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene?
The IUPAC name of 1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene (CID 11079706) is 1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene.
What is the SMILES notation for 1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene?
The canonical SMILES for 1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene is CC(C)(C)c1cc(I)c(OCCCF)c(C(C)(C)C)c1.
What is the InChIKey of 1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene?
The InChIKey is DPRMTPWSTTULLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FIO/c1-16(2,3)12-10-13(17(4,5)6)15(14(19)11-12)20-9-7-8-18/h10-11H,7-9H2,1-6H3.
What are the key properties of 1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene?
1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene has a molecular weight of 392.30 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene is sourced from PubChem (CID 11079706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).