2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile

C16H12F4N2 — CID 168842310

IUPAC2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(-n2ccc3c2CCCC3)c1F
InChIInChI=1S/C16H12F4N2/c17-14-11(9-21)5-6-12(16(18,19)20)15(14)22-8-7-10-3-1-2-4-13(10)22/h5-8H,1-4H2
InChIKeySRQAIWSVQHKJJG-UHFFFAOYSA-N
MW308.28 g/mol
LogP4.39
Rot. Bonds1

About 2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile

2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile (PubChem CID 168842310) has the molecular formula C16H12F4N2 and a molecular weight of 308.28 g/mol. Its IUPAC name is 2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile
PubChem CID168842310
Molecular FormulaC16H12F4N2
Molecular Weight308.28 g/mol
Exact Mass308.09
IUPAC Name2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(-n2ccc3c2CCCC3)c1F
InChIInChI=1S/C16H12F4N2/c17-14-11(9-21)5-6-12(16(18,19)20)15(14)22-8-7-10-3-1-2-4-13(10)22/h5-8H,1-4H2
InChIKeySRQAIWSVQHKJJG-UHFFFAOYSA-N
XLogP4.39
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile
CID 169337100
4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile
CID 96592343
6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile
CID 156859231
2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile
CID 69172515
3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 131614862
3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
CID 175915661
5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 75508417
7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 58056636
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65484359
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 71065566

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile (CID 168842310) is 2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(-n2ccc3c2CCCC3)c1F.
What is the InChIKey of 2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is SRQAIWSVQHKJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2/c17-14-11(9-21)5-6-12(16(18,19)20)15(14)22-8-7-10-3-1-2-4-13(10)22/h5-8H,1-4H2.
What are the key properties of 2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile?
2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 308.28 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4,5,6,7-tetrahydroindol-1-yl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168842310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).