1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine

C15H21ClFNS — CID 105133234

IUPAC1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
SMILESCNC(Cc1ccc(F)cc1Cl)CC1CCSCC1
InChIInChI=1S/C15H21ClFNS/c1-18-14(8-11-4-6-19-7-5-11)9-12-2-3-13(17)10-15(12)16/h2-3,10-11,14,18H,4-9H2,1H3
InChIKeyYRZLXGDCHRMLCY-UHFFFAOYSA-N
MW301.86 g/mol
LogP4.14
Rot. Bonds5

About 1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine

1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine (PubChem CID 105133234) has the molecular formula C15H21ClFNS and a molecular weight of 301.86 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
PubChem CID105133234
Molecular FormulaC15H21ClFNS
Molecular Weight301.86 g/mol
Exact Mass301.11
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
SMILESCNC(Cc1ccc(F)cc1Cl)CC1CCSCC1
InChIInChI=1S/C15H21ClFNS/c1-18-14(8-11-4-6-19-7-5-11)9-12-2-3-13(17)10-15(12)16/h2-3,10-11,14,18H,4-9H2,1H3
InChIKeyYRZLXGDCHRMLCY-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 63033860
1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105136332
1,3-bis(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 63419768
1-(3-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105095850
1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105397023
1-(2-chloro-4-fluorophenyl)-3-cyclohexyl-N-ethylpropan-2-amine
CID 63420165
1-cyclopentyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine
CID 64560428
1-cycloheptyl-3-(2,4-dichlorophenyl)-N-methylpropan-2-amine
CID 115839945
1-(4-chlorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105085436
1-(2-chloro-4-fluorophenyl)-4-methoxy-N-methylbutan-2-amine
CID 62604095
1-(2,4-dichlorophenyl)-N-methyl-3-(oxan-4-yl)propan-2-amine
CID 62601524
1-(2,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine
CID 105105020

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine (CID 105133234) is 1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine is CNC(Cc1ccc(F)cc1Cl)CC1CCSCC1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The InChIKey is YRZLXGDCHRMLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNS/c1-18-14(8-11-4-6-19-7-5-11)9-12-2-3-13(17)10-15(12)16/h2-3,10-11,14,18H,4-9H2,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine has a molecular weight of 301.86 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105133234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).