2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride

C18H18F4N2O2S — CID 163235867

IUPAC2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride
SMILESO=S(=O)(F)CCNC1Cc2ccccc2N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H18F4N2O2S/c19-18(20,21)14-5-7-16(8-6-14)24-12-15(23-9-10-27(22,25)26)11-13-3-1-2-4-17(13)24/h1-8,15,23H,9-12H2
InChIKeyYMTMHOXOYQBDQE-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.66
Rot. Bonds5

About 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride

2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride (PubChem CID 163235867) has the molecular formula C18H18F4N2O2S and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride
PubChem CID163235867
Molecular FormulaC18H18F4N2O2S
Molecular Weight402.41 g/mol
Exact Mass402.10
IUPAC Name2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride
SMILESO=S(=O)(F)CCNC1Cc2ccccc2N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H18F4N2O2S/c19-18(20,21)14-5-7-16(8-6-14)24-12-15(23-9-10-27(22,25)26)11-13-3-1-2-4-17(13)24/h1-8,15,23H,9-12H2
InChIKeyYMTMHOXOYQBDQE-UHFFFAOYSA-N
XLogP3.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride?
The IUPAC name of 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride (CID 163235867) is 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride.
What is the SMILES notation for 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride?
The canonical SMILES for 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride is O=S(=O)(F)CCNC1Cc2ccccc2N(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride?
The InChIKey is YMTMHOXOYQBDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O2S/c19-18(20,21)14-5-7-16(8-6-14)24-12-15(23-9-10-27(22,25)26)11-13-3-1-2-4-17(13)24/h1-8,15,23H,9-12H2.
What are the key properties of 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride?
2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride has a molecular weight of 402.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]ethanesulfonyl fluoride is sourced from PubChem (CID 163235867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).