[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C15H18F4N2O — CID 100639344

IUPAC[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)ccc2F)C1
InChIInChI=1S/C15H18F4N2O/c1-9(20)10-3-2-6-21(8-10)14(22)12-7-11(15(17,18)19)4-5-13(12)16/h4-5,7,9-10H,2-3,6,8,20H2,1H3/t9-,10+/m1/s1
InChIKeyTUDOQVCESJFDJO-ZJUUUORDSA-N
MW318.31 g/mol
LogP3.04
Rot. Bonds2

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

[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 100639344) has the molecular formula C15H18F4N2O and a molecular weight of 318.31 g/mol. Its IUPAC name is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID100639344
Molecular FormulaC15H18F4N2O
Molecular Weight318.31 g/mol
Exact Mass318.14
IUPAC Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)ccc2F)C1
InChIInChI=1S/C15H18F4N2O/c1-9(20)10-3-2-6-21(8-10)14(22)12-7-11(15(17,18)19)4-5-13(12)16/h4-5,7,9-10H,2-3,6,8,20H2,1H3/t9-,10+/m1/s1
InChIKeyTUDOQVCESJFDJO-ZJUUUORDSA-N
XLogP3.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 115969458
(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80660661
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119594333
[3-(1-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 119593124
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 99848583
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883
[2-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119437495
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 86813854
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride
CID 119593064

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 100639344) is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is C[C@@H](N)[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)ccc2F)C1.
What is the InChIKey of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is TUDOQVCESJFDJO-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H18F4N2O/c1-9(20)10-3-2-6-21(8-10)14(22)12-7-11(15(17,18)19)4-5-13(12)16/h4-5,7,9-10H,2-3,6,8,20H2,1H3/t9-,10+/m1/s1.
What are the key properties of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 318.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 100639344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).