N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine

C12H15ClFNS — CID 102671917

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine
SMILESCC1SCCC1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNS/c1-8-12(4-5-16-8)15-7-9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyRAMLWVDMHJYQMU-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.46
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine

N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine (PubChem CID 102671917) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine
PubChem CID102671917
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine
SMILESCC1SCCC1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNS/c1-8-12(4-5-16-8)15-7-9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyRAMLWVDMHJYQMU-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-2-methylcycloheptan-1-amine
CID 81145754
2-methyl-N-[(4-methylphenyl)methyl]thiolan-3-amine
CID 102671342
2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 103248806
N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxycyclopentan-1-amine
CID 81144626
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 63476637
2-methyl-N-(1H-pyrrol-3-ylmethyl)thiolan-3-amine
CID 130628513
N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 81148308
N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 62539237
2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine
CID 102672179
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 81144619
N-[(3,4-difluorophenyl)methyl]-2-methylcyclopropan-1-amine
CID 62396100
3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81157197

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine (CID 102671917) is N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine is CC1SCCC1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine?
The InChIKey is RAMLWVDMHJYQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-8-12(4-5-16-8)15-7-9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine has a molecular weight of 259.78 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine is sourced from PubChem (CID 102671917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).