4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol

C8H11F2NO — CID 166763685

IUPAC4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol
SMILESNCC1=CC(C(F)F)=C(O)CC1
InChIInChI=1S/C8H11F2NO/c9-8(10)6-3-5(4-11)1-2-7(6)12/h3,8,12H,1-2,4,11H2
InChIKeyZLEKEZIZLVWRGD-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.74
Rot. Bonds2

About 4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol

4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol (PubChem CID 166763685) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol
PubChem CID166763685
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol
SMILESNCC1=CC(C(F)F)=C(O)CC1
InChIInChI=1S/C8H11F2NO/c9-8(10)6-3-5(4-11)1-2-7(6)12/h3,8,12H,1-2,4,11H2
InChIKeyZLEKEZIZLVWRGD-UHFFFAOYSA-N
XLogP1.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol (CID 166763685) is 4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol is NCC1=CC(C(F)F)=C(O)CC1.
What is the InChIKey of 4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol?
The InChIKey is ZLEKEZIZLVWRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO/c9-8(10)6-3-5(4-11)1-2-7(6)12/h3,8,12H,1-2,4,11H2.
What are the key properties of 4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol?
4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol has a molecular weight of 175.18 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(difluoromethyl)cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 166763685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).