(2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride

C28H35Cl5F2N4O2 — CID 159697399

IUPAC(2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1.C[C@H]1CNCCN1c1ccc(F)c(Cl)c1.Cl.Cl
InChIInChI=1S/C14H16ClFN2O.C11H14ClFN2.C3H3ClO.2ClH/c1-3-14(19)17-6-7-18(10(2)9-17)11-4-5-13(16)12(15)8-11;1-8-7-14-4-5-15(8)9-2-3-11(13)10(12)6-9;1-2-3(4)5;;/h3-5,8,10H,1,6-7,9H2,2H3;2-3,6,8,14H,4-5,7H2,1H3;2H,1H2;2*1H/t10-;8-;;;/m00.../s1
InChIKeyORYSSQYBJGRNAL-IYTWZPHPSA-N
MW674.88 g/mol
LogP6.76
Rot. Bonds4

About (2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride

(2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride (PubChem CID 159697399) has the molecular formula C28H35Cl5F2N4O2 and a molecular weight of 674.88 g/mol. Its IUPAC name is (2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride
PubChem CID159697399
Molecular FormulaC28H35Cl5F2N4O2
Molecular Weight674.88 g/mol
Exact Mass672.12
IUPAC Name(2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1.C[C@H]1CNCCN1c1ccc(F)c(Cl)c1.Cl.Cl
InChIInChI=1S/C14H16ClFN2O.C11H14ClFN2.C3H3ClO.2ClH/c1-3-14(19)17-6-7-18(10(2)9-17)11-4-5-13(16)12(15)8-11;1-8-7-14-4-5-15(8)9-2-3-11(13)10(12)6-9;1-2-3(4)5;;/h3-5,8,10H,1,6-7,9H2,2H3;2-3,6,8,14H,4-5,7H2,1H3;2H,1H2;2*1H/t10-;8-;;;/m00.../s1
InChIKeyORYSSQYBJGRNAL-IYTWZPHPSA-N
XLogP6.76
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride?
The IUPAC name of (2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride (CID 159697399) is (2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride.
What is the SMILES notation for (2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride?
The canonical SMILES for (2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1.C[C@H]1CNCCN1c1ccc(F)c(Cl)c1.Cl.Cl.
What is the InChIKey of (2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride?
The InChIKey is ORYSSQYBJGRNAL-IYTWZPHPSA-N. The full InChI is InChI=1S/C14H16ClFN2O.C11H14ClFN2.C3H3ClO.2ClH/c1-3-14(19)17-6-7-18(10(2)9-17)11-4-5-13(16)12(15)8-11;1-8-7-14-4-5-15(8)9-2-3-11(13)10(12)6-9;1-2-3(4)5;;/h3-5,8,10H,1,6-7,9H2,2H3;2-3,6,8,14H,4-5,7H2,1H3;2H,1H2;2*1H/t10-;8-;;;/m00.../s1.
What are the key properties of (2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride?
(2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride has a molecular weight of 674.88 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride is sourced from PubChem (CID 159697399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).