(3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

C16H21F3N2O — CID 97055514

IUPAC(3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESFC(F)(F)CN1CC[C@H](NCCc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C16H21F3N2O/c17-16(18,19)11-21-7-4-14(10-21)20-6-3-12-1-2-15-13(9-12)5-8-22-15/h1-2,9,14,20H,3-8,10-11H2/t14-/m0/s1
InChIKeyXXKWKLIJJWZXLQ-AWEZNQCLSA-N
MW314.35 g/mol
LogP2.39
Rot. Bonds5

About (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

(3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (PubChem CID 97055514) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
PubChem CID97055514
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name(3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESFC(F)(F)CN1CC[C@H](NCCc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C16H21F3N2O/c17-16(18,19)11-21-7-4-14(10-21)20-6-3-12-1-2-15-13(9-12)5-8-22-15/h1-2,9,14,20H,3-8,10-11H2/t14-/m0/s1
InChIKeyXXKWKLIJJWZXLQ-AWEZNQCLSA-N
XLogP2.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine with MolForge

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylpiperidin-4-amine
CID 65431601
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 75428219
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]oxan-3-amine
CID 65447112
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine
CID 65431787
(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-ol
CID 46220656
3-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidine
CID 154807715
4-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 65445385
N-[6-(2,3-dihydro-1-benzofuran-5-yl)hexyl]cyclopropanamine
CID 65308356
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
CID 65429731
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,2-dimethylcyclopentan-1-amine
CID 79870440
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpyrrolidine
CID 173048470
tert-butyl N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]carbamate
CID 71987002

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (CID 97055514) is (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is FC(F)(F)CN1CC[C@H](NCCc2ccc3c(c2)CCO3)C1.
What is the InChIKey of (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The InChIKey is XXKWKLIJJWZXLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21F3N2O/c17-16(18,19)11-21-7-4-14(10-21)20-6-3-12-1-2-15-13(9-12)5-8-22-15/h1-2,9,14,20H,3-8,10-11H2/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
(3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine has a molecular weight of 314.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is sourced from PubChem (CID 97055514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).