N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine

C13H17ClFNS — CID 103793218

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCCC1NCc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNS/c1-17-13-4-2-3-12(13)16-8-9-5-6-10(15)7-11(9)14/h5-7,12-13,16H,2-4,8H2,1H3
InChIKeyFYGYBFJTKFJWQB-UHFFFAOYSA-N
MW273.80 g/mol
LogP3.85
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine

N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine (PubChem CID 103793218) has the molecular formula C13H17ClFNS and a molecular weight of 273.80 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
PubChem CID103793218
Molecular FormulaC13H17ClFNS
Molecular Weight273.80 g/mol
Exact Mass273.08
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCCC1NCc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNS/c1-17-13-4-2-3-12(13)16-8-9-5-6-10(15)7-11(9)14/h5-7,12-13,16H,2-4,8H2,1H3
InChIKeyFYGYBFJTKFJWQB-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-[(3-chloro-2-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 103761966
2-[(2-chloro-4-fluorophenyl)methylamino]cyclohexan-1-ol
CID 62359472
N-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)cyclohexan-1-amine
CID 106365244
N-[(2,5-dimethylphenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 103701269
N-[(2-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 28565044
2-chloro-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 103923196
2-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]cyclopentan-1-amine
CID 113243458
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 103773733
N-[(2,6-difluorophenyl)methyl]-2-methylsulfanylcyclohexan-1-amine
CID 113262761
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
CID 115732355
N-[(2-chloro-4-fluorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115732712
N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 103701214

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine (CID 103793218) is N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine is CSC1CCCC1NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine?
The InChIKey is FYGYBFJTKFJWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNS/c1-17-13-4-2-3-12(13)16-8-9-5-6-10(15)7-11(9)14/h5-7,12-13,16H,2-4,8H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine 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-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 103793218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).