[1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine

C13H16F3NO2S — CID 78992078

IUPAC[1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine
SMILESNCC1(Cc2ccc(C(F)(F)F)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)11-3-1-10(2-4-11)7-12(8-17)5-6-20(18,19)9-12/h1-4H,5-9,17H2
InChIKeyNDQAWZBRUYGPTP-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.01
Rot. Bonds3

About [1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine

[1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine (PubChem CID 78992078) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is [1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine.

Molecular Properties

Compound Name[1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine
PubChem CID78992078
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name[1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine
SMILESNCC1(Cc2ccc(C(F)(F)F)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)11-3-1-10(2-4-11)7-12(8-17)5-6-20(18,19)9-12/h1-4H,5-9,17H2
InChIKeyNDQAWZBRUYGPTP-UHFFFAOYSA-N
XLogP2.01
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 78992044
[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]methanamine
CID 62725893
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene
CID 66050201
[3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]methanamine
CID 65409026
1-[[1-(chloromethyl)cyclobutyl]methyl]-4-(trifluoromethyl)benzene
CID 66035096
[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 115337812
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline
CID 113313720
(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 89317969
2-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]cyclooctan-1-one
CID 86210946
2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62740976
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 62620107
2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 62619930

Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine?
The IUPAC name of [1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine (CID 78992078) is [1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine.
What is the SMILES notation for [1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine?
The canonical SMILES for [1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine is NCC1(Cc2ccc(C(F)(F)F)cc2)CCS(=O)(=O)C1.
What is the InChIKey of [1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine?
The InChIKey is NDQAWZBRUYGPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c14-13(15,16)11-3-1-10(2-4-11)7-12(8-17)5-6-20(18,19)9-12/h1-4H,5-9,17H2.
What are the key properties of [1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine?
[1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine has a molecular weight of 307.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine is sourced from PubChem (CID 78992078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).