4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine

C12H20FNO2 — CID 154305266

IUPAC4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine
SMILESCC(C)OC1=C(N)C=CC(F)(OC(C)C)C1
InChIInChI=1S/C12H20FNO2/c1-8(2)15-11-7-12(13,16-9(3)4)6-5-10(11)14/h5-6,8-9H,7,14H2,1-4H3
InChIKeySJCMABKYBFVCFA-UHFFFAOYSA-N
MW229.29 g/mol
LogP2.63
Rot. Bonds4

About 4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine

4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine (PubChem CID 154305266) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is 4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine
PubChem CID154305266
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Name4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine
SMILESCC(C)OC1=C(N)C=CC(F)(OC(C)C)C1
InChIInChI=1S/C12H20FNO2/c1-8(2)15-11-7-12(13,16-9(3)4)6-5-10(11)14/h5-6,8-9H,7,14H2,1-4H3
InChIKeySJCMABKYBFVCFA-UHFFFAOYSA-N
XLogP2.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine (CID 154305266) is 4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine is CC(C)OC1=C(N)C=CC(F)(OC(C)C)C1.
What is the InChIKey of 4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine?
The InChIKey is SJCMABKYBFVCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO2/c1-8(2)15-11-7-12(13,16-9(3)4)6-5-10(11)14/h5-6,8-9H,7,14H2,1-4H3.
What are the key properties of 4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine?
4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine has a molecular weight of 229.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,4-di(propan-2-yloxy)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 154305266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).