3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol

C9H12F5NO — CID 165457812

IUPAC3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(C1=CCC(F)(F)CC1)C(F)(F)F
InChIInChI=1S/C9H12F5NO/c10-7(11)3-1-6(2-4-7)8(16,5-15)9(12,13)14/h1,16H,2-5,15H2
InChIKeyYPQHPXYPHLGQKI-UHFFFAOYSA-N
MW245.19 g/mol
LogP1.98
Rot. Bonds2

About 3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol

3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 165457812) has the molecular formula C9H12F5NO and a molecular weight of 245.19 g/mol. Its IUPAC name is 3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID165457812
Molecular FormulaC9H12F5NO
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC Name3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(C1=CCC(F)(F)CC1)C(F)(F)F
InChIInChI=1S/C9H12F5NO/c10-7(11)3-1-6(2-4-7)8(16,5-15)9(12,13)14/h1,16H,2-5,15H2
InChIKeyYPQHPXYPHLGQKI-UHFFFAOYSA-N
XLogP1.98
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol (CID 165457812) is 3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol is NCC(O)(C1=CCC(F)(F)CC1)C(F)(F)F.
What is the InChIKey of 3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is YPQHPXYPHLGQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO/c10-7(11)3-1-6(2-4-7)8(16,5-15)9(12,13)14/h1,16H,2-5,15H2.
What are the key properties of 3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 245.19 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4,4-difluorocyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 165457812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).