(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride

C14H21Cl3FN3O — CID 119853350

IUPAC(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESC[C@@H](N)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.Cl.Cl
InChIInChI=1S/C14H19ClFN3O.2ClH/c1-10(17)14(20)19-6-4-18(5-7-19)9-11-2-3-12(16)8-13(11)15;;/h2-3,8,10H,4-7,9,17H2,1H3;2*1H/t10-;;/m1../s1
InChIKeyYJLLHDUJTRKHNR-YQFADDPSSA-N
MW372.70 g/mol
LogP2.31
Rot. Bonds3

About (2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride

(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119853350) has the molecular formula C14H21Cl3FN3O and a molecular weight of 372.70 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119853350
Molecular FormulaC14H21Cl3FN3O
Molecular Weight372.70 g/mol
Exact Mass371.07
IUPAC Name(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESC[C@@H](N)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.Cl.Cl
InChIInChI=1S/C14H19ClFN3O.2ClH/c1-10(17)14(20)19-6-4-18(5-7-19)9-11-2-3-12(16)8-13(11)15;;/h2-3,8,10H,4-7,9,17H2,1H3;2*1H/t10-;;/m1../s1
InChIKeyYJLLHDUJTRKHNR-YQFADDPSSA-N
XLogP2.31
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.70
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
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N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
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[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
(3-aminopyrazin-2-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
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[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 120798360
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of (2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 119853350) is (2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for (2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride is C[C@@H](N)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is YJLLHDUJTRKHNR-YQFADDPSSA-N. The full InChI is InChI=1S/C14H19ClFN3O.2ClH/c1-10(17)14(20)19-6-4-18(5-7-19)9-11-2-3-12(16)8-13(11)15;;/h2-3,8,10H,4-7,9,17H2,1H3;2*1H/t10-;;/m1../s1.
What are the key properties of (2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 372.70 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119853350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).