N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine

C14H19F2NS — CID 55092188

IUPACN-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine
SMILESFc1ccc(SCCNC2CCCCC2)cc1F
InChIInChI=1S/C14H19F2NS/c15-13-7-6-12(10-14(13)16)18-9-8-17-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9H2
InChIKeyJBPAQEBCYDMQHR-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.98
Rot. Bonds5

About N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine

N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine (PubChem CID 55092188) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine
PubChem CID55092188
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine
SMILESFc1ccc(SCCNC2CCCCC2)cc1F
InChIInChI=1S/C14H19F2NS/c15-13-7-6-12(10-14(13)16)18-9-8-17-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9H2
InChIKeyJBPAQEBCYDMQHR-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine?
The IUPAC name of N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine (CID 55092188) is N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine?
The canonical SMILES for N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine is Fc1ccc(SCCNC2CCCCC2)cc1F.
What is the InChIKey of N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine?
The InChIKey is JBPAQEBCYDMQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c15-13-7-6-12(10-14(13)16)18-9-8-17-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9H2.
What are the key properties of N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine?
N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine has a molecular weight of 271.38 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine is sourced from PubChem (CID 55092188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).