1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine

C10H12F3NOS — CID 82712799

IUPAC1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESCSc1ccc(CNOCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NOS/c1-16-9-4-2-8(3-5-9)6-14-15-7-10(11,12)13/h2-5,14H,6-7H2,1H3
InChIKeyNCULCJQRYGMFMT-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.99
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82712799) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82712799
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESCSc1ccc(CNOCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NOS/c1-16-9-4-2-8(3-5-9)6-14-15-7-10(11,12)13/h2-5,14H,6-7H2,1H3
InChIKeyNCULCJQRYGMFMT-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712089
1-(4-cyclopropylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82711741
4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid
CID 82711773
N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60699641
1-(6-methyl-3-pyridinyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 104822060
1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712652
1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide
CID 154379729
1-(5-fluoro-2-methylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 105371326
2-methoxy-2-methyl-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 115656215
1-(2,3-difluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82711123
N-methyl-1-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanamine
CID 62443882
3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491586

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82712799) is 1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine is CSc1ccc(CNOCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is NCULCJQRYGMFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-16-9-4-2-8(3-5-9)6-14-15-7-10(11,12)13/h2-5,14H,6-7H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 251.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82712799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).