1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine

C16H20F4N2 — CID 163218554

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine
SMILESFc1cc(C(F)(F)F)cc(C2(NCC3CCCN3)CCC2)c1
InChIInChI=1S/C16H20F4N2/c17-13-8-11(7-12(9-13)16(18,19)20)15(4-2-5-15)22-10-14-3-1-6-21-14/h7-9,14,21-22H,1-6,10H2
InChIKeyNHRJVZKOYMLSOA-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.57
Rot. Bonds4

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine

1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine (PubChem CID 163218554) has the molecular formula C16H20F4N2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine
PubChem CID163218554
Molecular FormulaC16H20F4N2
Molecular Weight316.34 g/mol
Exact Mass316.16
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine
SMILESFc1cc(C(F)(F)F)cc(C2(NCC3CCCN3)CCC2)c1
InChIInChI=1S/C16H20F4N2/c17-13-8-11(7-12(9-13)16(18,19)20)15(4-2-5-15)22-10-14-3-1-6-21-14/h7-9,14,21-22H,1-6,10H2
InChIKeyNHRJVZKOYMLSOA-UHFFFAOYSA-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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Related Compounds

N-[[(2R)-pyrrolidin-2-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]cyclobutan-1-amine
CID 163218522
3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119512777
2-fluoro-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119974473
2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120708929
[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 75509980
2-chloro-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)aniline
CID 17389755
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
N-[(4-fluorophenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 86329810
N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
CID 86329812
N-(pyrrolidin-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 106638477
(5S)-5-[[[1-(4-fluorophenyl)cyclopentyl]amino]methyl]pyrrolidin-2-one
CID 163218533
4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
CID 23149988

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine (CID 163218554) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine is Fc1cc(C(F)(F)F)cc(C2(NCC3CCCN3)CCC2)c1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine?
The InChIKey is NHRJVZKOYMLSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N2/c17-13-8-11(7-12(9-13)16(18,19)20)15(4-2-5-15)22-10-14-3-1-6-21-14/h7-9,14,21-22H,1-6,10H2.
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)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-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(pyrrolidin-2-ylmethyl)cyclobutan-1-amine is sourced from PubChem (CID 163218554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).