(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine

C20H29F2N — CID 157275140

IUPAC(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine
SMILESCC(C)(C)N1CCC[C@H]1c1ccccc1C1CCC(F)(F)CC1
InChIInChI=1S/C20H29F2N/c1-19(2,3)23-14-6-9-18(23)17-8-5-4-7-16(17)15-10-12-20(21,22)13-11-15/h4-5,7-8,15,18H,6,9-14H2,1-3H3/t18-/m0/s1
InChIKeyKSBSBBJSFYMPCT-SFHVURJKSA-N
MW321.45 g/mol
LogP5.91
Rot. Bonds2

About (2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine

(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine (PubChem CID 157275140) has the molecular formula C20H29F2N and a molecular weight of 321.45 g/mol. Its IUPAC name is (2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine
PubChem CID157275140
Molecular FormulaC20H29F2N
Molecular Weight321.45 g/mol
Exact Mass321.23
IUPAC Name(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine
SMILESCC(C)(C)N1CCC[C@H]1c1ccccc1C1CCC(F)(F)CC1
InChIInChI=1S/C20H29F2N/c1-19(2,3)23-14-6-9-18(23)17-8-5-4-7-16(17)15-10-12-20(21,22)13-11-15/h4-5,7-8,15,18H,6,9-14H2,1-3H3/t18-/m0/s1
InChIKeyKSBSBBJSFYMPCT-SFHVURJKSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine?
The IUPAC name of (2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine (CID 157275140) is (2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine.
What is the SMILES notation for (2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine?
The canonical SMILES for (2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine is CC(C)(C)N1CCC[C@H]1c1ccccc1C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine?
The InChIKey is KSBSBBJSFYMPCT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29F2N/c1-19(2,3)23-14-6-9-18(23)17-8-5-4-7-16(17)15-10-12-20(21,22)13-11-15/h4-5,7-8,15,18H,6,9-14H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine?
(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine has a molecular weight of 321.45 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine is sourced from PubChem (CID 157275140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).