(5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

C13H25F3N2 — CID 139299048

IUPAC(5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESCCC(C)[C@@H]1CC(NCC(F)(F)F)CN1C(C)C
InChIInChI=1S/C13H25F3N2/c1-5-10(4)12-6-11(7-18(12)9(2)3)17-8-13(14,15)16/h9-12,17H,5-8H2,1-4H3/t10?,11?,12-/m0/s1
InChIKeyCBSJSMMVBFBCSN-MCIGGMRASA-N
MW266.35 g/mol
LogP3.04
Rot. Bonds5

About (5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

(5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (PubChem CID 139299048) has the molecular formula C13H25F3N2 and a molecular weight of 266.35 g/mol. Its IUPAC name is (5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
PubChem CID139299048
Molecular FormulaC13H25F3N2
Molecular Weight266.35 g/mol
Exact Mass266.20
IUPAC Name(5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESCCC(C)[C@@H]1CC(NCC(F)(F)F)CN1C(C)C
InChIInChI=1S/C13H25F3N2/c1-5-10(4)12-6-11(7-18(12)9(2)3)17-8-13(14,15)16/h9-12,17H,5-8H2,1-4H3/t10?,11?,12-/m0/s1
InChIKeyCBSJSMMVBFBCSN-MCIGGMRASA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The IUPAC name of (5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (CID 139299048) is (5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.
What is the SMILES notation for (5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The canonical SMILES for (5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is CCC(C)[C@@H]1CC(NCC(F)(F)F)CN1C(C)C.
What is the InChIKey of (5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The InChIKey is CBSJSMMVBFBCSN-MCIGGMRASA-N. The full InChI is InChI=1S/C13H25F3N2/c1-5-10(4)12-6-11(7-18(12)9(2)3)17-8-13(14,15)16/h9-12,17H,5-8H2,1-4H3/t10?,11?,12-/m0/s1.
What are the key properties of (5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
(5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine has a molecular weight of 266.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is sourced from PubChem (CID 139299048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).