(1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine

C13H22F3NS — CID 114187492

IUPAC(1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(NCCSC(F)(F)F)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C13H22F3NS/c1-11(2)9-4-5-12(3,8-9)10(11)17-6-7-18-13(14,15)16/h9-10,17H,4-8H2,1-3H3/t9-,10?,12+/m0/s1
InChIKeyNEOGNUWTSQEDCN-VXFCFVAISA-N
MW281.39 g/mol
LogP4.04
Rot. Bonds4

About (1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine

(1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 114187492) has the molecular formula C13H22F3NS and a molecular weight of 281.39 g/mol. Its IUPAC name is (1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID114187492
Molecular FormulaC13H22F3NS
Molecular Weight281.39 g/mol
Exact Mass281.14
IUPAC Name(1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(NCCSC(F)(F)F)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C13H22F3NS/c1-11(2)9-4-5-12(3,8-9)10(11)17-6-7-18-13(14,15)16/h9-10,17H,4-8H2,1-3H3/t9-,10?,12+/m0/s1
InChIKeyNEOGNUWTSQEDCN-VXFCFVAISA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 54.04
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 (1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine (CID 114187492) is (1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine is CC1(C)C(NCCSC(F)(F)F)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is NEOGNUWTSQEDCN-VXFCFVAISA-N. The full InChI is InChI=1S/C13H22F3NS/c1-11(2)9-4-5-12(3,8-9)10(11)17-6-7-18-13(14,15)16/h9-10,17H,4-8H2,1-3H3/t9-,10?,12+/m0/s1.
What are the key properties of (1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
(1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 281.39 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 114187492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).