[3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride

C18H19Cl2FN2O — CID 119486781

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2F)C1
InChIInChI=1S/C18H18ClFN2O.ClH/c19-15-4-1-13(2-5-15)14-3-6-16(17(20)9-14)18(23)22-8-7-12(10-21)11-22;/h1-6,9,12H,7-8,10-11,21H2;1H
InChIKeyDEKWKUZKEVNDPD-UHFFFAOYSA-N
MW369.27 g/mol
LogP3.99
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride (PubChem CID 119486781) has the molecular formula C18H19Cl2FN2O and a molecular weight of 369.27 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride
PubChem CID119486781
Molecular FormulaC18H19Cl2FN2O
Molecular Weight369.27 g/mol
Exact Mass368.09
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2F)C1
InChIInChI=1S/C18H18ClFN2O.ClH/c19-15-4-1-13(2-5-15)14-3-6-16(17(20)9-14)18(23)22-8-7-12(10-21)11-22;/h1-6,9,12H,7-8,10-11,21H2;1H
InChIKeyDEKWKUZKEVNDPD-UHFFFAOYSA-N
XLogP3.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-chlorophenyl)-2-fluorophenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613242
[3-(aminomethyl)piperidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119464843
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638856
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119934207
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone;hydrochloride
CID 119465009
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 125447813
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
(3-aminopiperidin-1-yl)-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119377764
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119485849

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride (CID 119486781) is [3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride is Cl.NCC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2F)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride?
The InChIKey is DEKWKUZKEVNDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O.ClH/c19-15-4-1-13(2-5-15)14-3-6-16(17(20)9-14)18(23)22-8-7-12(10-21)11-22;/h1-6,9,12H,7-8,10-11,21H2;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride has a molecular weight of 369.27 g/mol, XLogP of 3.99, 3 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]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride is sourced from PubChem (CID 119486781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).