(3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

C17H18ClF3N2S — CID 94871351

IUPAC(3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESFC(F)(F)CN1CC[C@H](NCc2ccc(-c3ccccc3Cl)s2)C1
InChIInChI=1S/C17H18ClF3N2S/c18-15-4-2-1-3-14(15)16-6-5-13(24-16)9-22-12-7-8-23(10-12)11-17(19,20)21/h1-6,12,22H,7-11H2/t12-/m0/s1
InChIKeyIWIXRIYSHBHQPW-LBPRGKRZSA-N
MW374.86 g/mol
LogP4.79
Rot. Bonds5

About (3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

(3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (PubChem CID 94871351) has the molecular formula C17H18ClF3N2S and a molecular weight of 374.86 g/mol. Its IUPAC name is (3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
PubChem CID94871351
Molecular FormulaC17H18ClF3N2S
Molecular Weight374.86 g/mol
Exact Mass374.08
IUPAC Name(3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESFC(F)(F)CN1CC[C@H](NCc2ccc(-c3ccccc3Cl)s2)C1
InChIInChI=1S/C17H18ClF3N2S/c18-15-4-2-1-3-14(15)16-6-5-13(24-16)9-22-12-7-8-23(10-12)11-17(19,20)21/h1-6,12,22H,7-11H2/t12-/m0/s1
InChIKeyIWIXRIYSHBHQPW-LBPRGKRZSA-N
XLogP4.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (CID 94871351) is (3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is FC(F)(F)CN1CC[C@H](NCc2ccc(-c3ccccc3Cl)s2)C1.
What is the InChIKey of (3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The InChIKey is IWIXRIYSHBHQPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClF3N2S/c18-15-4-2-1-3-14(15)16-6-5-13(24-16)9-22-12-7-8-23(10-12)11-17(19,20)21/h1-6,12,22H,7-11H2/t12-/m0/s1.
What are the key properties of (3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
(3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine has a molecular weight of 374.86 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is sourced from PubChem (CID 94871351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).