(2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone

C16H22ClFN2O3 — CID 95322496

IUPAC(2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESCCOC[C@@H](O)CN1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H22ClFN2O3/c1-2-23-11-13(21)10-19-5-7-20(8-6-19)16(22)14-4-3-12(18)9-15(14)17/h3-4,9,13,21H,2,5-8,10-11H2,1H3/t13-/m0/s1
InChIKeySDSNLUXTYJDSHT-ZDUSSCGKSA-N
MW344.81 g/mol
LogP1.63
Rot. Bonds6

About (2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone (PubChem CID 95322496) has the molecular formula C16H22ClFN2O3 and a molecular weight of 344.81 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
PubChem CID95322496
Molecular FormulaC16H22ClFN2O3
Molecular Weight344.81 g/mol
Exact Mass344.13
IUPAC Name(2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESCCOC[C@@H](O)CN1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H22ClFN2O3/c1-2-23-11-13(21)10-19-5-7-20(8-6-19)16(22)14-4-3-12(18)9-15(14)17/h3-4,9,13,21H,2,5-8,10-11H2,1H3/t13-/m0/s1
InChIKeySDSNLUXTYJDSHT-ZDUSSCGKSA-N
XLogP1.63
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-difluorophenyl)-[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95328976
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 95322537
(2,4-dichlorophenyl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 111105857
(2,4-dichlorophenyl)-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]methanone
CID 78866935
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 63395300
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 95613674
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988113
1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95613755
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119307835
[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 95347650
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
(4-chloro-2-methoxyphenyl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 167937294

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone (CID 95322496) is (2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone is CCOC[C@@H](O)CN1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone?
The InChIKey is SDSNLUXTYJDSHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClFN2O3/c1-2-23-11-13(21)10-19-5-7-20(8-6-19)16(22)14-4-3-12(18)9-15(14)17/h3-4,9,13,21H,2,5-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 344.81 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95322496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).