3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile

C17H11F4NO — CID 143567607

IUPAC3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(-c2cc(F)cc3c2OCCC3)c1
InChIInChI=1S/C17H11F4NO/c18-12-7-11-2-1-5-23-16(11)14(8-12)13-6-10(9-22)3-4-15(13)17(19,20)21/h3-4,6-8H,1-2,5H2
InChIKeyAFYQDVJUPBSDCO-UHFFFAOYSA-N
MW321.27 g/mol
LogP4.71
Rot. Bonds1

About 3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile

3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile (PubChem CID 143567607) has the molecular formula C17H11F4NO and a molecular weight of 321.27 g/mol. Its IUPAC name is 3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile
PubChem CID143567607
Molecular FormulaC17H11F4NO
Molecular Weight321.27 g/mol
Exact Mass321.08
IUPAC Name3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(-c2cc(F)cc3c2OCCC3)c1
InChIInChI=1S/C17H11F4NO/c18-12-7-11-2-1-5-23-16(11)14(8-12)13-6-10(9-22)3-4-15(13)17(19,20)21/h3-4,6-8H,1-2,5H2
InChIKeyAFYQDVJUPBSDCO-UHFFFAOYSA-N
XLogP4.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-8-(2-phenylphenyl)-3,4-dihydro-2H-chromene
CID 143663684
8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 71065566
6,8-difluoro-3,4-dihydro-2H-chromene
CID 69010256
6-fluoro-8-(4-methoxy-2-methylphenyl)-3,4-dihydro-2H-chromene
CID 143663719
6-fluoro-3,4-dihydro-2H-chromene-8-carbaldehyde
CID 11229132
(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methanol
CID 55252783
3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile
CID 114743649
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 143567581
6-chloro-8-(2-fluorophenyl)-3,4-dihydro-2H-chromene
CID 143663681
5-methyl-8-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 134208901
[(2R)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methanamine
CID 15940770

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile (CID 143567607) is 3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(-c2cc(F)cc3c2OCCC3)c1.
What is the InChIKey of 3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is AFYQDVJUPBSDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO/c18-12-7-11-2-1-5-23-16(11)14(8-12)13-6-10(9-22)3-4-15(13)17(19,20)21/h3-4,6-8H,1-2,5H2.
What are the key properties of 3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile?
3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 321.27 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143567607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).