N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine

C16H21F3N2 — CID 163218526

IUPACN-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine
SMILESFC(F)(F)c1cccc(C2(NC[C@@H]3CCCN3)CCC2)c1
InChIInChI=1S/C16H21F3N2/c17-16(18,19)13-5-1-4-12(10-13)15(7-3-8-15)21-11-14-6-2-9-20-14/h1,4-5,10,14,20-21H,2-3,6-9,11H2/t14-/m0/s1
InChIKeyZBCPAZJKMZHGBZ-AWEZNQCLSA-N
MW298.35 g/mol
LogP3.43
Rot. Bonds4

About N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine

N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine (PubChem CID 163218526) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound NameN-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine
PubChem CID163218526
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC NameN-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine
SMILESFC(F)(F)c1cccc(C2(NC[C@@H]3CCCN3)CCC2)c1
InChIInChI=1S/C16H21F3N2/c17-16(18,19)13-5-1-4-12(10-13)15(7-3-8-15)21-11-14-6-2-9-20-14/h1,4-5,10,14,20-21H,2-3,6-9,11H2/t14-/m0/s1
InChIKeyZBCPAZJKMZHGBZ-AWEZNQCLSA-N
XLogP3.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine?
The IUPAC name of N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine (CID 163218526) is N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine?
The canonical SMILES for N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine is FC(F)(F)c1cccc(C2(NC[C@@H]3CCCN3)CCC2)c1.
What is the InChIKey of N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine?
The InChIKey is ZBCPAZJKMZHGBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21F3N2/c17-16(18,19)13-5-1-4-12(10-13)15(7-3-8-15)21-11-14-6-2-9-20-14/h1,4-5,10,14,20-21H,2-3,6-9,11H2/t14-/m0/s1.
What are the key properties of N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine?
N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine has a molecular weight of 298.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 163218526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).