trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol

C9H18FNO — CID 167305724

IUPACtrans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol
SMILESCN(C)C1CCC[C@H](F)[C@@H](O)C1
InChIInChI=1S/C9H18FNO/c1-11(2)7-4-3-5-8(10)9(12)6-7/h7-9,12H,3-6H2,1-2H3/t7?,8-,9-/m0/s1
InChIKeyZLVZZFHWMDVRRX-NPPUSCPJSA-N
MW175.25 g/mol
LogP1.19
Rot. Bonds1

About trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol

trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol (PubChem CID 167305724) has the molecular formula C9H18FNO and a molecular weight of 175.25 g/mol. Its IUPAC name is trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol
PubChem CID167305724
Molecular FormulaC9H18FNO
Molecular Weight175.25 g/mol
Exact Mass175.14
IUPAC Nametrans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol
SMILESCN(C)C1CCC[C@H](F)[C@@H](O)C1
InChIInChI=1S/C9H18FNO/c1-11(2)7-4-3-5-8(10)9(12)6-7/h7-9,12H,3-6H2,1-2H3/t7?,8-,9-/m0/s1
InChIKeyZLVZZFHWMDVRRX-NPPUSCPJSA-N
XLogP1.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol?
The IUPAC name of trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol (CID 167305724) is trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol.
What is the SMILES notation for trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol?
The canonical SMILES for trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol is CN(C)C1CCC[C@H](F)[C@@H](O)C1.
What is the InChIKey of trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol?
The InChIKey is ZLVZZFHWMDVRRX-NPPUSCPJSA-N. The full InChI is InChI=1S/C9H18FNO/c1-11(2)7-4-3-5-8(10)9(12)6-7/h7-9,12H,3-6H2,1-2H3/t7?,8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol?
trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol has a molecular weight of 175.25 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-6-(dimethylamino)-2-fluorocycloheptan-1-ol is sourced from PubChem (CID 167305724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).