(1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol

C21H26FNO — CID 139092364

IUPAC(1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol
SMILESO[C@H]1[C@H](F)CCCC[C@@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26FNO/c22-19-13-7-8-14-20(21(19)24)23(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19-21,24H,7-8,13-16H2/t19-,20+,21+/m1/s1
InChIKeyODUKFEJQADUMGP-HKBOAZHASA-N
MW327.44 g/mol
LogP4.33
Rot. Bonds5

About (1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol

(1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol (PubChem CID 139092364) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is (1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol.

Molecular Properties

Compound Name(1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol
PubChem CID139092364
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC Name(1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol
SMILESO[C@H]1[C@H](F)CCCC[C@@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26FNO/c22-19-13-7-8-14-20(21(19)24)23(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19-21,24H,7-8,13-16H2/t19-,20+,21+/m1/s1
InChIKeyODUKFEJQADUMGP-HKBOAZHASA-N
XLogP4.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol?
The IUPAC name of (1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol (CID 139092364) is (1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol.
What is the SMILES notation for (1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol?
The canonical SMILES for (1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol is O[C@H]1[C@H](F)CCCC[C@@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol?
The InChIKey is ODUKFEJQADUMGP-HKBOAZHASA-N. The full InChI is InChI=1S/C21H26FNO/c22-19-13-7-8-14-20(21(19)24)23(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19-21,24H,7-8,13-16H2/t19-,20+,21+/m1/s1.
What are the key properties of (1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol?
(1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol has a molecular weight of 327.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol is sourced from PubChem (CID 139092364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).