2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol

C9H16F2N2O — CID 106176415

IUPAC2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol
SMILESOCC(F)(F)CNC1=NCCCCC1
InChIInChI=1S/C9H16F2N2O/c10-9(11,7-14)6-13-8-4-2-1-3-5-12-8/h14H,1-7H2,(H,12,13)
InChIKeyIIXZJHFNQNSROH-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.18
Rot. Bonds3

About 2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol

2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol (PubChem CID 106176415) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is 2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol
PubChem CID106176415
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol
SMILESOCC(F)(F)CNC1=NCCCCC1
InChIInChI=1S/C9H16F2N2O/c10-9(11,7-14)6-13-8-4-2-1-3-5-12-8/h14H,1-7H2,(H,12,13)
InChIKeyIIXZJHFNQNSROH-UHFFFAOYSA-N
XLogP1.18
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol?
The IUPAC name of 2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol (CID 106176415) is 2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol is OCC(F)(F)CNC1=NCCCCC1.
What is the InChIKey of 2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol?
The InChIKey is IIXZJHFNQNSROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O/c10-9(11,7-14)6-13-8-4-2-1-3-5-12-8/h14H,1-7H2,(H,12,13).
What are the key properties of 2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol?
2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol has a molecular weight of 206.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-1-ol is sourced from PubChem (CID 106176415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).