3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline

C17H10F6N2 — CID 16728100

IUPAC3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline
SMILESNc1cccc(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C17H10F6N2/c18-16(19,20)13-6-2-5-11-12(9-3-1-4-10(24)7-9)8-14(17(21,22)23)25-15(11)13/h1-8H,24H2
InChIKeyVWVVRXUPXMECTD-UHFFFAOYSA-N
MW356.27 g/mol
LogP5.52
Rot. Bonds1

About 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline

3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline (PubChem CID 16728100) has the molecular formula C17H10F6N2 and a molecular weight of 356.27 g/mol. Its IUPAC name is 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline.

Molecular Properties

Compound Name3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline
PubChem CID16728100
Molecular FormulaC17H10F6N2
Molecular Weight356.27 g/mol
Exact Mass356.07
IUPAC Name3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline
SMILESNc1cccc(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C17H10F6N2/c18-16(19,20)13-6-2-5-11-12(9-3-1-4-10(24)7-9)8-14(17(21,22)23)25-15(11)13/h1-8H,24H2
InChIKeyVWVVRXUPXMECTD-UHFFFAOYSA-N
XLogP5.52
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.27
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenyl)-8-(trifluoromethyl)quinolin-2-amine
CID 68876901
4-ethyl-2,8-bis(trifluoromethyl)quinoline
CID 88573891
8-phenyl-2-(trifluoromethyl)quinolin-4-amine
CID 62204120
[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol
CID 88591212
4-(2-piperazin-1-yl-4-pyridinyl)-2,8-bis(trifluoromethyl)quinoline
CID 171686339
bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone
CID 3015810
(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 125493987
(4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54475496
4-[2,8-bis(trifluoromethyl)quinolin-4-yl]morpholine
CID 16728105
6-(trifluoromethyl)-2,4-bis[2-(trifluoromethyl)phenyl]pyridin-3-amine
CID 134624265
CID 71466931
CID 71466931
2,4-dimethyl-8-(trifluoromethyl)quinoline;ethane
CID 142222859

Frequently Asked Questions

What is the IUPAC name of 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline?
The IUPAC name of 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline (CID 16728100) is 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline.
What is the SMILES notation for 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline?
The canonical SMILES for 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline is Nc1cccc(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline?
The InChIKey is VWVVRXUPXMECTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2/c18-16(19,20)13-6-2-5-11-12(9-3-1-4-10(24)7-9)8-14(17(21,22)23)25-15(11)13/h1-8H,24H2.
What are the key properties of 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline?
3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline has a molecular weight of 356.27 g/mol, XLogP of 5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline is sourced from PubChem (CID 16728100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).