N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine

C13H16F3NS — CID 43223825

IUPACN-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine
SMILESCC(NC1CCSC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NS/c1-9(17-12-5-6-18-8-12)10-3-2-4-11(7-10)13(14,15)16/h2-4,7,9,12,17H,5-6,8H2,1H3
InChIKeySOPNVFBVQXXCRY-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.86
Rot. Bonds3

About N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine

N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine (PubChem CID 43223825) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine
PubChem CID43223825
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC NameN-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine
SMILESCC(NC1CCSC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NS/c1-9(17-12-5-6-18-8-12)10-3-2-4-11(7-10)13(14,15)16/h2-4,7,9,12,17H,5-6,8H2,1H3
InChIKeySOPNVFBVQXXCRY-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclobutan-1-amine
CID 103561386
1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine
CID 43615085
N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine
CID 62872906
3-methylsulfanyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
CID 103786809
N-[1-(3,5-dimethylphenyl)ethyl]thiolan-3-amine
CID 115718210
N-[(4-methylcyclohexyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 63464067
3-[1-(thian-4-ylamino)ethyl]phenol
CID 43748609
(1S)-1-cyclohexyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 81390965
N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiomorpholine-3-carboxamide
CID 82897273
N-(2-cyclopentylethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 63450355
N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195070
N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 80584198

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine?
The IUPAC name of N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine (CID 43223825) is N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine.
What is the SMILES notation for N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine?
The canonical SMILES for N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine is CC(NC1CCSC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine?
The InChIKey is SOPNVFBVQXXCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c1-9(17-12-5-6-18-8-12)10-3-2-4-11(7-10)13(14,15)16/h2-4,7,9,12,17H,5-6,8H2,1H3.
What are the key properties of N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine?
N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine has a molecular weight of 275.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine is sourced from PubChem (CID 43223825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).