1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride

C14H19ClF2N2OS — CID 119468671

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2OS.ClH/c15-12-5-4-11(7-13(12)16)20-9-14(19)18-6-2-1-3-10(18)8-17;/h4-5,7,10H,1-3,6,8-9,17H2;1H
InChIKeyKTPWVNVIUPNZKM-UHFFFAOYSA-N
MW336.84 g/mol
LogP2.82
Rot. Bonds4

About 1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride (PubChem CID 119468671) has the molecular formula C14H19ClF2N2OS and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
PubChem CID119468671
Molecular FormulaC14H19ClF2N2OS
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2OS.ClH/c15-12-5-4-11(7-13(12)16)20-9-14(19)18-6-2-1-3-10(18)8-17;/h4-5,7,10H,1-3,6,8-9,17H2;1H
InChIKeyKTPWVNVIUPNZKM-UHFFFAOYSA-N
XLogP2.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119436747
1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119466567
1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione
CID 119467509
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119486055
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
2-(4-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 43299054
1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 116639956
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124702269
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119466699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride (CID 119468671) is 1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride is Cl.NCC1CCCCN1C(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride?
The InChIKey is KTPWVNVIUPNZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2OS.ClH/c15-12-5-4-11(7-13(12)16)20-9-14(19)18-6-2-1-3-10(18)8-17;/h4-5,7,10H,1-3,6,8-9,17H2;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride has a molecular weight of 336.84 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 119468671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).