3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol

C9H18F2N2O — CID 106172855

IUPAC3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC1CCCNCC1
InChIInChI=1S/C9H18F2N2O/c10-9(11,7-14)6-13-8-2-1-4-12-5-3-8/h8,12-14H,1-7H2
InChIKeyCXWZNKNJDJYJIJ-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.35
Rot. Bonds4

About 3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol

3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol (PubChem CID 106172855) has the molecular formula C9H18F2N2O and a molecular weight of 208.25 g/mol. Its IUPAC name is 3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol
PubChem CID106172855
Molecular FormulaC9H18F2N2O
Molecular Weight208.25 g/mol
Exact Mass208.14
IUPAC Name3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC1CCCNCC1
InChIInChI=1S/C9H18F2N2O/c10-9(11,7-14)6-13-8-2-1-4-12-5-3-8/h8,12-14H,1-7H2
InChIKeyCXWZNKNJDJYJIJ-UHFFFAOYSA-N
XLogP0.35
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4s)-1-(3-Hydroxypropyl)azepan-4-aminium trifluoroacetate
CID 68713238
5-(2,2,2-Trifluoroethylamino)azepan-4-ol
CID 152471481
3-[(4S)-4-aminoazepan-1-yl]propan-1-ol;2,2,2-trifluoroacetic acid
CID 171929531
1,1,1-Trifluoro-3-[(1-methylazepan-4-yl)amino]propan-2-ol
CID 103859779
1,1-Difluoro-3-[(1-methylazepan-4-yl)amino]propan-2-ol
CID 103859839
3-(Cyclohexylamino)-2,2-difluoropropan-1-ol
CID 104857367
3-(Cycloheptylamino)-2,2-difluoropropan-1-ol
CID 104857454
2,2-Difluoro-3-(heptan-3-ylamino)propan-1-ol
CID 104860428
2,2-Difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol
CID 104860493
2,2-Difluoro-3-(heptan-2-ylamino)propan-1-ol
CID 104860614
2,2-Difluoro-3-(hexan-3-ylamino)propan-1-ol
CID 104860642
2,2-Difluoro-3-(hexan-2-ylamino)propan-1-ol
CID 104860647

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol (CID 106172855) is 3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol is OCC(F)(F)CNC1CCCNCC1.
What is the InChIKey of 3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol?
The InChIKey is CXWZNKNJDJYJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2O/c10-9(11,7-14)6-13-8-2-1-4-12-5-3-8/h8,12-14H,1-7H2.
What are the key properties of 3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol?
3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol has a molecular weight of 208.25 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-4-ylamino)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106172855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).