1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

C16H22ClFN2O — CID 17249946

IUPAC1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H22ClFN2O/c1-12(2)9-16(21)20-7-5-19(6-8-20)11-13-3-4-14(18)10-15(13)17/h3-4,10,12H,5-9,11H2,1-2H3
InChIKeyQWIULJRKPYKWEE-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.17
Rot. Bonds4

About 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 17249946) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID17249946
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H22ClFN2O/c1-12(2)9-16(21)20-7-5-19(6-8-20)11-13-3-4-14(18)10-15(13)17/h3-4,10,12H,5-9,11H2,1-2H3
InChIKeyQWIULJRKPYKWEE-UHFFFAOYSA-N
XLogP3.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

F16357
CID 19323337
2-(S)-Amino-4-(2-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11232123
1-(2-Chloro-6-fluoro-benzyl)-4-methyl-piperazine
CID 677773
JOH-UNI-0e1753c1-5
CID 156906481
(S)-2-Amino-4-[(4-chloro-benzyl)-methyl-amino]-1-piperidin-1-yl-butan-1-one
CID 10019118
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
CID 11450266
1-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742520
1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
CID 773315
1-(2-Chloro-6-fluorobenzyl)-3-methyl-1,2-dihydropyridin-2-one
CID 2805343
(S)-N-(2-chloro-4-fluorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11623560

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 17249946) is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is QWIULJRKPYKWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-12(2)9-16(21)20-7-5-19(6-8-20)11-13-3-4-14(18)10-15(13)17/h3-4,10,12H,5-9,11H2,1-2H3.
What are the key properties of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 312.82 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 17249946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).