2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol

C11H17F2NO — CID 162570733

IUPAC2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol
SMILESOCC(CC(F)F)NCC1=CCCC=C1
InChIInChI=1S/C11H17F2NO/c12-11(13)6-10(8-15)14-7-9-4-2-1-3-5-9/h2,4-5,10-11,14-15H,1,3,6-8H2
InChIKeyCGQBHEYVHUXJHF-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.87
Rot. Bonds6

About 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol

2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol (PubChem CID 162570733) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol
PubChem CID162570733
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol
SMILESOCC(CC(F)F)NCC1=CCCC=C1
InChIInChI=1S/C11H17F2NO/c12-11(13)6-10(8-15)14-7-9-4-2-1-3-5-9/h2,4-5,10-11,14-15H,1,3,6-8H2
InChIKeyCGQBHEYVHUXJHF-UHFFFAOYSA-N
XLogP1.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol (CID 162570733) is 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol is OCC(CC(F)F)NCC1=CCCC=C1.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol?
The InChIKey is CGQBHEYVHUXJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO/c12-11(13)6-10(8-15)14-7-9-4-2-1-3-5-9/h2,4-5,10-11,14-15H,1,3,6-8H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol?
2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol has a molecular weight of 217.26 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol is sourced from PubChem (CID 162570733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).