2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine

C17H25F2NS — CID 64648677

IUPAC2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine
SMILESCCCNC1CCCCCCC1Sc1cc(F)ccc1F
InChIInChI=1S/C17H25F2NS/c1-2-11-20-15-7-5-3-4-6-8-16(15)21-17-12-13(18)9-10-14(17)19/h9-10,12,15-16,20H,2-8,11H2,1H3
InChIKeyRBXSDIGTJRZICB-UHFFFAOYSA-N
MW313.46 g/mol
LogP5.15
Rot. Bonds5

About 2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine

2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine (PubChem CID 64648677) has the molecular formula C17H25F2NS and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine
PubChem CID64648677
Molecular FormulaC17H25F2NS
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine
SMILESCCCNC1CCCCCCC1Sc1cc(F)ccc1F
InChIInChI=1S/C17H25F2NS/c1-2-11-20-15-7-5-3-4-6-8-16(15)21-17-12-13(18)9-10-14(17)19/h9-10,12,15-16,20H,2-8,11H2,1H3
InChIKeyRBXSDIGTJRZICB-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64613082
2-(2,5-difluorophenyl)sulfanyl-N-methylcyclooctan-1-amine
CID 64648291
2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine
CID 64649448
2-(2,4-difluorophenyl)sulfanyl-N-ethylcyclohexan-1-amine
CID 64614748
2-(2-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine
CID 64614544
2-(2,4-difluorophenyl)sulfanyl-N-methylcyclooctan-1-amine
CID 64613286
2-(2,5-difluorophenyl)-N-propylcyclopentan-1-amine
CID 62801737
2-(3,4-dimethylphenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64647989
2-(2-methylphenyl)sulfanyl-N-propylcyclopentan-1-amine
CID 64649672
N-ethyl-2-(4-fluorophenyl)sulfanylcyclooctan-1-amine
CID 64620707
2-(2,5-dimethylphenyl)sulfanyl-N-ethylcycloheptan-1-amine
CID 64649807
2-(2,4-difluorophenyl)sulfinyl-N-propylcycloheptan-1-amine
CID 64651180

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine?
The IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine (CID 64648677) is 2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine is CCCNC1CCCCCCC1Sc1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine?
The InChIKey is RBXSDIGTJRZICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NS/c1-2-11-20-15-7-5-3-4-6-8-16(15)21-17-12-13(18)9-10-14(17)19/h9-10,12,15-16,20H,2-8,11H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine?
2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine has a molecular weight of 313.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine is sourced from PubChem (CID 64648677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).