2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline

C14H18F3NS — CID 82927791

IUPAC2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SC1CCCCCC1
InChIInChI=1S/C14H18F3NS/c15-14(16,17)10-7-8-13(12(18)9-10)19-11-5-3-1-2-4-6-11/h7-9,11H,1-6,18H2
InChIKeyVCLFKSLIQKRWRY-UHFFFAOYSA-N
MW289.37 g/mol
LogP5.10
Rot. Bonds2

About 2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline

2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline (PubChem CID 82927791) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline
PubChem CID82927791
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SC1CCCCCC1
InChIInChI=1S/C14H18F3NS/c15-14(16,17)10-7-8-13(12(18)9-10)19-11-5-3-1-2-4-6-11/h7-9,11H,1-6,18H2
InChIKeyVCLFKSLIQKRWRY-UHFFFAOYSA-N
XLogP5.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.37
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline (CID 82927791) is 2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SC1CCCCCC1.
What is the InChIKey of 2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is VCLFKSLIQKRWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c15-14(16,17)10-7-8-13(12(18)9-10)19-11-5-3-1-2-4-6-11/h7-9,11H,1-6,18H2.
What are the key properties of 2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline?
2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 289.37 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 82927791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).