3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol

C9H13F2NO — CID 149238227

IUPAC3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol
SMILESNC(C1=CC=CCC1)C(F)(F)CO
InChIInChI=1S/C9H13F2NO/c10-9(11,6-13)8(12)7-4-2-1-3-5-7/h1-2,4,8,13H,3,5-6,12H2
InChIKeyXLQNYYHOCRXVGT-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.22
Rot. Bonds3

About 3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol

3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol (PubChem CID 149238227) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol
PubChem CID149238227
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol
SMILESNC(C1=CC=CCC1)C(F)(F)CO
InChIInChI=1S/C9H13F2NO/c10-9(11,6-13)8(12)7-4-2-1-3-5-7/h1-2,4,8,13H,3,5-6,12H2
InChIKeyXLQNYYHOCRXVGT-UHFFFAOYSA-N
XLogP1.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol?
The IUPAC name of 3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol (CID 149238227) is 3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol is NC(C1=CC=CCC1)C(F)(F)CO.
What is the InChIKey of 3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol?
The InChIKey is XLQNYYHOCRXVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c10-9(11,6-13)8(12)7-4-2-1-3-5-7/h1-2,4,8,13H,3,5-6,12H2.
What are the key properties of 3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol?
3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol has a molecular weight of 189.20 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-cyclohexa-1,3-dien-1-yl-2,2-difluoropropan-1-ol is sourced from PubChem (CID 149238227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).