1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone

C14H18ClNO — CID 94830564

IUPAC1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC[C@H](C)C2)c(Cl)c1
InChIInChI=1S/C14H18ClNO/c1-10-4-3-7-16(9-10)14-6-5-12(11(2)17)8-13(14)15/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m0/s1
InChIKeyKFLJMVWKHNHQRW-JTQLQIEISA-N
MW251.76 g/mol
LogP3.78
Rot. Bonds2

About 1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone

1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone (PubChem CID 94830564) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
PubChem CID94830564
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC[C@H](C)C2)c(Cl)c1
InChIInChI=1S/C14H18ClNO/c1-10-4-3-7-16(9-10)14-6-5-12(11(2)17)8-13(14)15/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m0/s1
InChIKeyKFLJMVWKHNHQRW-JTQLQIEISA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)phenyl]ethanone
CID 114678928
1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone
CID 106669916
1-[3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 64599153
1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanone
CID 55130715
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
1-[3-chloro-4-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836224
(1R)-1-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935727
1-[4-(8-azaspiro[4.5]decan-8-yl)-3-chlorophenyl]ethanone
CID 63158222
1-[3-chloro-4-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 81204973
3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292378
(3-chloro-4-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 18105294
4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone (CID 94830564) is 1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCC[C@H](C)C2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone?
The InChIKey is KFLJMVWKHNHQRW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10-4-3-7-16(9-10)14-6-5-12(11(2)17)8-13(14)15/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone?
1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone has a molecular weight of 251.76 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 94830564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).