1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine

C16H20F4N2 — CID 163218534

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine
SMILESFc1ccc(C2(NC[C@H]3CCCN3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C16H20F4N2/c17-14-5-4-11(9-13(14)16(18,19)20)15(6-2-7-15)22-10-12-3-1-8-21-12/h4-5,9,12,21-22H,1-3,6-8,10H2/t12-/m1/s1
InChIKeyRXGJJXMLYWYZLS-GFCCVEGCSA-N
MW316.34 g/mol
LogP3.57
Rot. Bonds4

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine

1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine (PubChem CID 163218534) has the molecular formula C16H20F4N2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine
PubChem CID163218534
Molecular FormulaC16H20F4N2
Molecular Weight316.34 g/mol
Exact Mass316.16
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine
SMILESFc1ccc(C2(NC[C@H]3CCCN3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C16H20F4N2/c17-14-5-4-11(9-13(14)16(18,19)20)15(6-2-7-15)22-10-12-3-1-8-21-12/h4-5,9,12,21-22H,1-3,6-8,10H2/t12-/m1/s1
InChIKeyRXGJJXMLYWYZLS-GFCCVEGCSA-N
XLogP3.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine (CID 163218534) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine is Fc1ccc(C2(NC[C@H]3CCCN3)CCC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine?
The InChIKey is RXGJJXMLYWYZLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20F4N2/c17-14-5-4-11(9-13(14)16(18,19)20)15(6-2-7-15)22-10-12-3-1-8-21-12/h4-5,9,12,21-22H,1-3,6-8,10H2/t12-/m1/s1.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine has a molecular weight of 316.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclobutan-1-amine is sourced from PubChem (CID 163218534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).