[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone

C13H14ClF3N2O — CID 91795185

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
SMILESNCC1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C13H14ClF3N2O/c14-11-2-1-9(13(15,16)17)5-10(11)12(20)19-4-3-8(6-18)7-19/h1-2,5,8H,3-4,6-7,18H2
InChIKeyQXTYVSOMQIGWFN-UHFFFAOYSA-N
MW306.72 g/mol
LogP2.78
Rot. Bonds2

About [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 91795185) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.72 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
PubChem CID91795185
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.72 g/mol
Exact Mass306.07
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
SMILESNCC1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C13H14ClF3N2O/c14-11-2-1-9(13(15,16)17)5-10(11)12(20)19-4-3-8(6-18)7-19/h1-2,5,8H,3-4,6-7,18H2
InChIKeyQXTYVSOMQIGWFN-UHFFFAOYSA-N
XLogP2.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 62069294
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119485849
[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 114801193
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 165430451
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 124611148
1-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-chlorophenyl]imidazolidin-2-one
CID 119487350
[(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
CID 133110746
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 124611387
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone (CID 91795185) is [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone is NCC1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is QXTYVSOMQIGWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c14-11-2-1-9(13(15,16)17)5-10(11)12(20)19-4-3-8(6-18)7-19/h1-2,5,8H,3-4,6-7,18H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 306.72 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91795185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).