[3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C14H16F4N2O — CID 115969458

IUPAC[3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESCC(N)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)C1
InChIInChI=1S/C14H16F4N2O/c1-8(19)9-4-5-20(7-9)13(21)11-6-10(14(16,17)18)2-3-12(11)15/h2-3,6,8-9H,4-5,7,19H2,1H3
InChIKeyBMTOSNOKGOLQOO-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.65
Rot. Bonds2

About [3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

[3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 115969458) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is [3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID115969458
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name[3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESCC(N)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)C1
InChIInChI=1S/C14H16F4N2O/c1-8(19)9-4-5-20(7-9)13(21)11-6-10(14(16,17)18)2-3-12(11)15/h2-3,6,8-9H,4-5,7,19H2,1H3
InChIKeyBMTOSNOKGOLQOO-UHFFFAOYSA-N
XLogP2.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 100639344
[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119519531
[2-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119437495
(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80660661
[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 114801193
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 113356586
3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 115970002
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119594333
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 115969458) is [3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is CC(N)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)C1.
What is the InChIKey of [3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is BMTOSNOKGOLQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O/c1-8(19)9-4-5-20(7-9)13(21)11-6-10(14(16,17)18)2-3-12(11)15/h2-3,6,8-9H,4-5,7,19H2,1H3.
What are the key properties of [3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
[3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 304.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 115969458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).