3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol

C9H13F2NO — CID 155323766

IUPAC3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol
SMILESNC(CCO)C1=C(F)C=CC(F)C1
InChIInChI=1S/C9H13F2NO/c10-6-1-2-8(11)7(5-6)9(12)3-4-13/h1-2,6,9,13H,3-5,12H2
InChIKeyABPNWKFUHFSYLA-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.22
Rot. Bonds3

About 3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol

3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol (PubChem CID 155323766) has the molecular formula C9H13F2NO and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol
PubChem CID155323766
Molecular FormulaC9H13F2NO
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol
SMILESNC(CCO)C1=C(F)C=CC(F)C1
InChIInChI=1S/C9H13F2NO/c10-6-1-2-8(11)7(5-6)9(12)3-4-13/h1-2,6,9,13H,3-5,12H2
InChIKeyABPNWKFUHFSYLA-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 ≤ 500189.21
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-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol?
The IUPAC name of 3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol (CID 155323766) is 3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol.
What is the SMILES notation for 3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol?
The canonical SMILES for 3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol is NC(CCO)C1=C(F)C=CC(F)C1.
What is the InChIKey of 3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol?
The InChIKey is ABPNWKFUHFSYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c10-6-1-2-8(11)7(5-6)9(12)3-4-13/h1-2,6,9,13H,3-5,12H2.
What are the key properties of 3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol?
3-amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol has a molecular weight of 189.21 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-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol is sourced from PubChem (CID 155323766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).