N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine

C14H18F3NS — CID 62872906

IUPACN-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NS/c1-10(18-13-3-2-8-19-9-13)11-4-6-12(7-5-11)14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3
InChIKeyCPLROJSUSAMOKG-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.25
Rot. Bonds3

About N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine

N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine (PubChem CID 62872906) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine
PubChem CID62872906
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC NameN-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NS/c1-10(18-13-3-2-8-19-9-13)11-4-6-12(7-5-11)14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3
InChIKeyCPLROJSUSAMOKG-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-iodophenyl)ethyl]thian-3-amine
CID 115726645
2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 86787594
N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine
CID 43223825
N,N-dimethyl-4-[1-(thian-3-ylamino)ethyl]benzenesulfonamide
CID 115677515
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine
CID 86787591
3,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
CID 80705463
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]cyclohexan-1-ol
CID 62366668
N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine
CID 43095672
1-cyclopentyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 63445435
N-[1-(3,5-dimethylphenyl)ethyl]thiolan-3-amine
CID 115718210
N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine?
The IUPAC name of N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine (CID 62872906) is N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine.
What is the SMILES notation for N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine?
The canonical SMILES for N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine is CC(NC1CCCSC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine?
The InChIKey is CPLROJSUSAMOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c1-10(18-13-3-2-8-19-9-13)11-4-6-12(7-5-11)14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3.
What are the key properties of N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine?
N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine has a molecular weight of 289.37 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine is sourced from PubChem (CID 62872906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).