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MKIUMBSEETZHBI-UHFFFAOYSA-N

C7H7F4NO — CID 151082150

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-fluoro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(F)(OC(F)(F)F)C=C1
InChIInChI=1S/C7H7F4NO/c8-6(13-7(9,10)11)3-1-5(12)2-4-6/h1-3H,4,12H2
InChIKeyMKIUMBSEETZHBI-UHFFFAOYSA-N
MW197.13 g/mol
LogP1.99
Rot. Bonds1

About MKIUMBSEETZHBI-UHFFFAOYSA-N

MKIUMBSEETZHBI-UHFFFAOYSA-N (PubChem CID 151082150) has the molecular formula C7H7F4NO and a molecular weight of 197.13 g/mol. Its IUPAC name is 4-fluoro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameMKIUMBSEETZHBI-UHFFFAOYSA-N
PubChem CID151082150
Molecular FormulaC7H7F4NO
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name4-fluoro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(F)(OC(F)(F)F)C=C1
InChIInChI=1S/C7H7F4NO/c8-6(13-7(9,10)11)3-1-5(12)2-4-6/h1-3H,4,12H2
InChIKeyMKIUMBSEETZHBI-UHFFFAOYSA-N
XLogP1.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of MKIUMBSEETZHBI-UHFFFAOYSA-N?
The IUPAC name of MKIUMBSEETZHBI-UHFFFAOYSA-N (CID 151082150) is 4-fluoro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for MKIUMBSEETZHBI-UHFFFAOYSA-N?
The canonical SMILES for MKIUMBSEETZHBI-UHFFFAOYSA-N is NC1=CCC(F)(OC(F)(F)F)C=C1.
What is the InChIKey of MKIUMBSEETZHBI-UHFFFAOYSA-N?
The InChIKey is MKIUMBSEETZHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4NO/c8-6(13-7(9,10)11)3-1-5(12)2-4-6/h1-3H,4,12H2.
What are the key properties of MKIUMBSEETZHBI-UHFFFAOYSA-N?
MKIUMBSEETZHBI-UHFFFAOYSA-N has a molecular weight of 197.13 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for MKIUMBSEETZHBI-UHFFFAOYSA-N is sourced from PubChem (CID 151082150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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