(1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane

C22H39F — CID 139541294

IUPAC(1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane
SMILESCCC(F)CC1CC(C)(C(C)C)C1(C)CCC1(C)[C@@H]2C[C@@H]1C2C
InChIInChI=1S/C22H39F/c1-8-17(23)11-16-13-22(7,14(2)3)21(16,6)10-9-20(5)18-12-19(20)15(18)4/h14-19H,8-13H2,1-7H3/t15?,16?,17?,18-,19-,20?,21?,22?/m1/s1
InChIKeyUDIQWHDWDFNLTM-LUPUWDCCSA-N
MW322.55 g/mol
LogP6.89
Rot. Bonds7

About (1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane

(1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane (PubChem CID 139541294) has the molecular formula C22H39F and a molecular weight of 322.55 g/mol. Its IUPAC name is (1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane.

Molecular Properties

Compound Name(1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane
PubChem CID139541294
Molecular FormulaC22H39F
Molecular Weight322.55 g/mol
Exact Mass322.30
IUPAC Name(1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane
SMILESCCC(F)CC1CC(C)(C(C)C)C1(C)CCC1(C)[C@@H]2C[C@@H]1C2C
InChIInChI=1S/C22H39F/c1-8-17(23)11-16-13-22(7,14(2)3)21(16,6)10-9-20(5)18-12-19(20)15(18)4/h14-19H,8-13H2,1-7H3/t15?,16?,17?,18-,19-,20?,21?,22?/m1/s1
InChIKeyUDIQWHDWDFNLTM-LUPUWDCCSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane?
The IUPAC name of (1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane (CID 139541294) is (1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane.
What is the SMILES notation for (1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane?
The canonical SMILES for (1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane is CCC(F)CC1CC(C)(C(C)C)C1(C)CCC1(C)[C@@H]2C[C@@H]1C2C.
What is the InChIKey of (1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane?
The InChIKey is UDIQWHDWDFNLTM-LUPUWDCCSA-N. The full InChI is InChI=1S/C22H39F/c1-8-17(23)11-16-13-22(7,14(2)3)21(16,6)10-9-20(5)18-12-19(20)15(18)4/h14-19H,8-13H2,1-7H3/t15?,16?,17?,18-,19-,20?,21?,22?/m1/s1.
What are the key properties of (1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane?
(1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane has a molecular weight of 322.55 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-2-[2-[4-(2-fluorobutyl)-1,2-dimethyl-2-propan-2-ylcyclobutyl]ethyl]-2,4-dimethylbicyclo[1.1.1]pentane is sourced from PubChem (CID 139541294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).