N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine

C13H17ClFNS — CID 102615818

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESFc1ccc(Cl)c(CNCC2CCCCS2)c1
InChIInChI=1S/C13H17ClFNS/c14-13-5-4-11(15)7-10(13)8-16-9-12-3-1-2-6-17-12/h4-5,7,12,16H,1-3,6,8-9H2
InChIKeyXUIFTTHWNXWAJH-UHFFFAOYSA-N
MW273.80 g/mol
LogP3.85
Rot. Bonds4

About N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine

N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 102615818) has the molecular formula C13H17ClFNS and a molecular weight of 273.80 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
PubChem CID102615818
Molecular FormulaC13H17ClFNS
Molecular Weight273.80 g/mol
Exact Mass273.08
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESFc1ccc(Cl)c(CNCC2CCCCS2)c1
InChIInChI=1S/C13H17ClFNS/c14-13-5-4-11(15)7-10(13)8-16-9-12-3-1-2-6-17-12/h4-5,7,12,16H,1-3,6,8-9H2
InChIKeyXUIFTTHWNXWAJH-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601304
1-(2-chlorocyclopentyl)-N-[(2-chloro-5-fluorophenyl)methyl]methanamine
CID 102620173
N-[(2-chloro-5-fluorophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 114138263
2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 102616862
N-[(5-chloroquinolin-8-yl)methyl]-1-(thian-2-yl)methanamine
CID 115959439
N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601357
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662
N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600412
N-[(2-chloro-5-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 102615607
1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 80594996
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600144
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine (CID 102615818) is N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine is Fc1ccc(Cl)c(CNCC2CCCCS2)c1.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is XUIFTTHWNXWAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNS/c14-13-5-4-11(15)7-10(13)8-16-9-12-3-1-2-6-17-12/h4-5,7,12,16H,1-3,6,8-9H2.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine?
N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 273.80 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 102615818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).