1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine

C15H13ClF4N2S — CID 177189570

IUPAC1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine
SMILESCCN(Sc1cncc(F)c1)C(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H13ClF4N2S/c1-2-22(23-13-7-12(17)8-21-9-13)14(15(18,19)20)10-3-5-11(16)6-4-10/h3-9,14H,2H2,1H3
InChIKeyMUUUMQSUSLEHAN-UHFFFAOYSA-N
MW364.80 g/mol
LogP5.51
Rot. Bonds5

About 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine

1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine (PubChem CID 177189570) has the molecular formula C15H13ClF4N2S and a molecular weight of 364.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine
PubChem CID177189570
Molecular FormulaC15H13ClF4N2S
Molecular Weight364.80 g/mol
Exact Mass364.04
IUPAC Name1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine
SMILESCCN(Sc1cncc(F)c1)C(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H13ClF4N2S/c1-2-22(23-13-7-12(17)8-21-9-13)14(15(18,19)20)10-3-5-11(16)6-4-10/h3-9,14H,2H2,1H3
InChIKeyMUUUMQSUSLEHAN-UHFFFAOYSA-N
XLogP5.51
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.80
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189290
5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189572
1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(6-methoxy-4-methyl-3-pyridinyl)sulfanyl]ethanamine;ethane
CID 172614846
7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one
CID 172614565
4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile
CID 168898432
6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one
CID 172614655
N-ethyl-2,2,2-trifluoro-1-(4-fluorophenyl)-N-imidazo[1,2-b]pyridazin-3-ylsulfanylethanamine
CID 168898539
5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189552
5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 168899060
N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide
CID 168898423
1-(4-chlorophenyl)-N-(2,2-dimethylmorpholin-4-yl)sulfanyl-N-ethyl-2,2,2-trifluoroethanamine
CID 172614923
N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine
CID 168898701

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine (CID 177189570) is 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine is CCN(Sc1cncc(F)c1)C(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine?
The InChIKey is MUUUMQSUSLEHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF4N2S/c1-2-22(23-13-7-12(17)8-21-9-13)14(15(18,19)20)10-3-5-11(16)6-4-10/h3-9,14H,2H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine?
1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine has a molecular weight of 364.80 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine is sourced from PubChem (CID 177189570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).