1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

C16H21ClFNOS — CID 79909488

IUPAC1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCNC(c1ccc(F)c(Cl)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H21ClFNOS/c1-19-15(11-2-3-14(18)13(17)8-11)12-4-6-20-16(9-12)5-7-21-10-16/h2-3,8,12,15,19H,4-7,9-10H2,1H3
InChIKeyXQUPFDHZKDYXKQ-UHFFFAOYSA-N
MW329.87 g/mol
LogP4.04
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (PubChem CID 79909488) has the molecular formula C16H21ClFNOS and a molecular weight of 329.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
PubChem CID79909488
Molecular FormulaC16H21ClFNOS
Molecular Weight329.87 g/mol
Exact Mass329.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCNC(c1ccc(F)c(Cl)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H21ClFNOS/c1-19-15(11-2-3-14(18)13(17)8-11)12-4-6-20-16(9-12)5-7-21-10-16/h2-3,8,12,15,19H,4-7,9-10H2,1H3
InChIKeyXQUPFDHZKDYXKQ-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(3-methylphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914625
1-(3,4-dichlorophenyl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 81491757
1-(3,4-difluorophenyl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79914897
1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105170766
1-(3-chloro-4-methylphenyl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010373
(3,4-dichlorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79899757
1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79907540
1-(5-bromothiophen-2-yl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914771
1-(5-ethylfuran-2-yl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017869
[(4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105193247
1-(2,5-dimethylfuran-3-yl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017725
1-(2-chlorofuran-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 106692730

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (CID 79909488) is 1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is CNC(c1ccc(F)c(Cl)c1)C1CCOC2(CCSC2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is XQUPFDHZKDYXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNOS/c1-19-15(11-2-3-14(18)13(17)8-11)12-4-6-20-16(9-12)5-7-21-10-16/h2-3,8,12,15,19H,4-7,9-10H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 329.87 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 79909488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).