3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one

C9H14F3NO — CID 58465003

IUPAC3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one
SMILESO=C(C[C@@H]1CCCNCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c10-9(11,12)8(14)6-7-2-1-4-13-5-3-7/h7,13H,1-6H2/t7-/m1/s1
InChIKeyKGXSHMVBKBPOLT-SSDOTTSWSA-N
MW209.21 g/mol
LogP1.90
Rot. Bonds2

About 3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one

3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 58465003) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one
PubChem CID58465003
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one
SMILESO=C(C[C@@H]1CCCNCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c10-9(11,12)8(14)6-7-2-1-4-13-5-3-7/h7,13H,1-6H2/t7-/m1/s1
InChIKeyKGXSHMVBKBPOLT-SSDOTTSWSA-N
XLogP1.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one
CID 147887564
1-(azepan-4-yl)-4-methylpent-3-en-2-one
CID 123675282
2-[(4R)-azepan-4-yl]ethanol
CID 98601299
6,6,6-trifluoro-1-piperidin-4-ylhexan-2-one
CID 116559967
1-cyclopentyl-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611207
2-piperidin-4-ylethyl 2,2,2-trifluoroacetate
CID 159322408
4-(2,2-difluorobutyl)azepane
CID 105445203
ethyl 2-(azocan-5-yl)acetate
CID 123423074
2,2,2-trifluoroethyl 2-piperidin-3-ylacetate
CID 102548856
2-cycloheptyl-N-(piperidin-4-ylmethyl)acetamide
CID 115736681
ethyl 3-(azepan-4-yl)propanoate;hydrochloride
CID 126845771
N-(1-methoxy-2-methylpropan-2-yl)-2-piperidin-4-ylacetamide
CID 115738831

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one (CID 58465003) is 3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one is O=C(C[C@@H]1CCCNCC1)C(F)(F)F.
What is the InChIKey of 3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is KGXSHMVBKBPOLT-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14F3NO/c10-9(11,12)8(14)6-7-2-1-4-13-5-3-7/h7,13H,1-6H2/t7-/m1/s1.
What are the key properties of 3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one?
3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 209.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 58465003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).