4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile

C17H17F3N2 — CID 151566854

IUPAC4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile
SMILESCCC(CNC1C=CC=C2C=CC(C#N)=CC=C21)C(F)(F)F
InChIInChI=1S/C17H17F3N2/c1-2-14(17(18,19)20)11-22-16-5-3-4-13-8-6-12(10-21)7-9-15(13)16/h3-9,14,16,22H,2,11H2,1H3
InChIKeyQDPLMDPFAXITDK-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.98
Rot. Bonds4

About 4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile

4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile (PubChem CID 151566854) has the molecular formula C17H17F3N2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile
PubChem CID151566854
Molecular FormulaC17H17F3N2
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile
SMILESCCC(CNC1C=CC=C2C=CC(C#N)=CC=C21)C(F)(F)F
InChIInChI=1S/C17H17F3N2/c1-2-14(17(18,19)20)11-22-16-5-3-4-13-8-6-12(10-21)7-9-15(13)16/h3-9,14,16,22H,2,11H2,1H3
InChIKeyQDPLMDPFAXITDK-UHFFFAOYSA-N
XLogP3.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile?
The IUPAC name of 4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile (CID 151566854) is 4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile.
What is the SMILES notation for 4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile?
The canonical SMILES for 4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile is CCC(CNC1C=CC=C2C=CC(C#N)=CC=C21)C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile?
The InChIKey is QDPLMDPFAXITDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2/c1-2-14(17(18,19)20)11-22-16-5-3-4-13-8-6-12(10-21)7-9-15(13)16/h3-9,14,16,22H,2,11H2,1H3.
What are the key properties of 4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile?
4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile has a molecular weight of 306.33 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)butylamino]-4H-benzo[7]annulene-7-carbonitrile is sourced from PubChem (CID 151566854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).