3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile

C19H15F3N2 — CID 175330098

IUPAC3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile
SMILESCCC(c1cccc(C#N)c1)n1ccc2c(C(F)(F)F)cccc21
InChIInChI=1S/C19H15F3N2/c1-2-17(14-6-3-5-13(11-14)12-23)24-10-9-15-16(19(20,21)22)7-4-8-18(15)24/h3-11,17H,2H2,1H3
InChIKeyCHWALWFZQFWZSJ-UHFFFAOYSA-N
MW328.34 g/mol
LogP5.53
Rot. Bonds3

About 3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile

3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile (PubChem CID 175330098) has the molecular formula C19H15F3N2 and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile
PubChem CID175330098
Molecular FormulaC19H15F3N2
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile
SMILESCCC(c1cccc(C#N)c1)n1ccc2c(C(F)(F)F)cccc21
InChIInChI=1S/C19H15F3N2/c1-2-17(14-6-3-5-13(11-14)12-23)24-10-9-15-16(19(20,21)22)7-4-8-18(15)24/h3-11,17H,2H2,1H3
InChIKeyCHWALWFZQFWZSJ-UHFFFAOYSA-N
XLogP5.53
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.34
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile
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3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
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1-[1-(3-fluorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]indole
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3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171287624
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile
CID 139245458
butane;3-pentan-2-ylbenzonitrile
CID 142253626
3-[cyano-(prop-2-ynylamino)methyl]benzonitrile
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CID 156765987

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile?
The IUPAC name of 3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile (CID 175330098) is 3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile.
What is the SMILES notation for 3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile?
The canonical SMILES for 3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile is CCC(c1cccc(C#N)c1)n1ccc2c(C(F)(F)F)cccc21.
What is the InChIKey of 3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile?
The InChIKey is CHWALWFZQFWZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2/c1-2-17(14-6-3-5-13(11-14)12-23)24-10-9-15-16(19(20,21)22)7-4-8-18(15)24/h3-11,17H,2H2,1H3.
What are the key properties of 3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile?
3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile has a molecular weight of 328.34 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile is sourced from PubChem (CID 175330098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).