N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine

C16H23F2NOS — CID 63814251

IUPACN-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)c(SCC2CCCC2)c(F)c1
InChIInChI=1S/C16H23F2NOS/c1-20-7-6-19-10-13-8-14(17)16(15(18)9-13)21-11-12-4-2-3-5-12/h8-9,12,19H,2-7,10-11H2,1H3
InChIKeyANWWKFGXKIUDIA-UHFFFAOYSA-N
MW315.43 g/mol
LogP3.98
Rot. Bonds8

About N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine

N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine (PubChem CID 63814251) has the molecular formula C16H23F2NOS and a molecular weight of 315.43 g/mol. Its IUPAC name is N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
PubChem CID63814251
Molecular FormulaC16H23F2NOS
Molecular Weight315.43 g/mol
Exact Mass315.15
IUPAC NameN-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)c(SCC2CCCC2)c(F)c1
InChIInChI=1S/C16H23F2NOS/c1-20-7-6-19-10-13-8-14(17)16(15(18)9-13)21-11-12-4-2-3-5-12/h8-9,12,19H,2-7,10-11H2,1H3
InChIKeyANWWKFGXKIUDIA-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 63814246
N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160113
N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761884
N-(cyclopropylmethyl)-N-ethyl-2,6-difluoro-4-[(2-methoxyethylamino)methyl]aniline
CID 63956847
N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
CID 63806055
N-[[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63059606
N-cyclopentyl-2-fluoro-4-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63061084
N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 63807299
N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106496601
N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
CID 63807884
N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63812715
3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one
CID 79884094

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine (CID 63814251) is N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(F)c(SCC2CCCC2)c(F)c1.
What is the InChIKey of N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine?
The InChIKey is ANWWKFGXKIUDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NOS/c1-20-7-6-19-10-13-8-14(17)16(15(18)9-13)21-11-12-4-2-3-5-12/h8-9,12,19H,2-7,10-11H2,1H3.
What are the key properties of N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine?
N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine has a molecular weight of 315.43 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63814251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).