N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine

C13H17F4NOS — CID 168898397

IUPACN-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine
SMILESCOc1cc(C(NSC(C)(C)C)C(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4NOS/c1-12(2,3)20-18-11(13(15,16)17)8-5-6-9(14)10(7-8)19-4/h5-7,11,18H,1-4H3
InChIKeyZCZUGJRFNNKBLK-UHFFFAOYSA-N
MW311.34 g/mol
LogP4.47
Rot. Bonds4

About N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine

N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine (PubChem CID 168898397) has the molecular formula C13H17F4NOS and a molecular weight of 311.34 g/mol. Its IUPAC name is N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine
PubChem CID168898397
Molecular FormulaC13H17F4NOS
Molecular Weight311.34 g/mol
Exact Mass311.10
IUPAC NameN-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine
SMILESCOc1cc(C(NSC(C)(C)C)C(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4NOS/c1-12(2,3)20-18-11(13(15,16)17)8-5-6-9(14)10(7-8)19-4/h5-7,11,18H,1-4H3
InChIKeyZCZUGJRFNNKBLK-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-3-methoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 115854343
N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol
CID 168898775
(1R,3R)-3-amino-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237783
N-ethyl-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 43493755
(3R)-3-amino-2,2-difluoro-3-(4-fluoro-3-methoxyphenyl)propan-1-ol
CID 171241583
1-(4-fluoro-3-methoxyphenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 81282943
1-(3-fluoro-4-methoxyphenyl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 81288273
(3-bromo-4-fluorophenyl)-(4-fluoro-3-methoxyphenyl)methanol
CID 81284804
1-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropyl]piperazine
CID 171164988
2-bromo-4,6-difluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83059918
(3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248300
(2R)-2-[[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]amino]propan-1-ol
CID 136588867

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine?
The IUPAC name of N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine (CID 168898397) is N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine.
What is the SMILES notation for N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine?
The canonical SMILES for N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine is COc1cc(C(NSC(C)(C)C)C(F)(F)F)ccc1F.
What is the InChIKey of N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine?
The InChIKey is ZCZUGJRFNNKBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NOS/c1-12(2,3)20-18-11(13(15,16)17)8-5-6-9(14)10(7-8)19-4/h5-7,11,18H,1-4H3.
What are the key properties of N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine?
N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine has a molecular weight of 311.34 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-2,2,2-trifluoro-1-(4-fluoro-3-methoxyphenyl)ethanamine is sourced from PubChem (CID 168898397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).