N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine

C14H20F3NS — CID 174916025

IUPACN-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine
SMILESCC(NSC(C)(C)C)c1ccc(C(C)(F)F)cc1F
InChIInChI=1S/C14H20F3NS/c1-9(18-19-13(2,3)4)11-7-6-10(8-12(11)15)14(5,16)17/h6-9,18H,1-5H3
InChIKeyUIBULGKBPSZFTF-UHFFFAOYSA-N
MW291.38 g/mol
LogP5.03
Rot. Bonds4

About N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine

N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine (PubChem CID 174916025) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine
PubChem CID174916025
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC NameN-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine
SMILESCC(NSC(C)(C)C)c1ccc(C(C)(F)F)cc1F
InChIInChI=1S/C14H20F3NS/c1-9(18-19-13(2,3)4)11-7-6-10(8-12(11)15)14(5,16)17/h6-9,18H,1-5H3
InChIKeyUIBULGKBPSZFTF-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine
CID 131609611
(1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine
CID 174962109
N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine
CID 163960360
1-[5-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine
CID 84671373
N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 164884041
2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzene
CID 169111339
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
2-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-amine
CID 117309170
(1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 174916016
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171248868
2-[4-(difluoromethyl)-3-fluorophenyl]propan-2-ol
CID 84672129
2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 178061352

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine?
The IUPAC name of N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine (CID 174916025) is N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine.
What is the SMILES notation for N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine?
The canonical SMILES for N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine is CC(NSC(C)(C)C)c1ccc(C(C)(F)F)cc1F.
What is the InChIKey of N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine?
The InChIKey is UIBULGKBPSZFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-9(18-19-13(2,3)4)11-7-6-10(8-12(11)15)14(5,16)17/h6-9,18H,1-5H3.
What are the key properties of N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine?
N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine has a molecular weight of 291.38 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine is sourced from PubChem (CID 174916025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).