2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile

C9H9F3N2 — CID 126660873

IUPAC2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile
SMILESN#CCC1=CC(C(F)(F)F)CC=C1N
InChIInChI=1S/C9H9F3N2/c10-9(11,12)7-1-2-8(14)6(5-7)3-4-13/h2,5,7H,1,3,14H2
InChIKeyUTFUUHCBPFJVFO-UHFFFAOYSA-N
MW202.18 g/mol
LogP2.25
Rot. Bonds1

About 2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile

2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile (PubChem CID 126660873) has the molecular formula C9H9F3N2 and a molecular weight of 202.18 g/mol. Its IUPAC name is 2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile
PubChem CID126660873
Molecular FormulaC9H9F3N2
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile
SMILESN#CCC1=CC(C(F)(F)F)CC=C1N
InChIInChI=1S/C9H9F3N2/c10-9(11,12)7-1-2-8(14)6(5-7)3-4-13/h2,5,7H,1,3,14H2
InChIKeyUTFUUHCBPFJVFO-UHFFFAOYSA-N
XLogP2.25
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile?
The IUPAC name of 2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile (CID 126660873) is 2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile is N#CCC1=CC(C(F)(F)F)CC=C1N.
What is the InChIKey of 2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile?
The InChIKey is UTFUUHCBPFJVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2/c10-9(11,12)7-1-2-8(14)6(5-7)3-4-13/h2,5,7H,1,3,14H2.
What are the key properties of 2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile?
2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile has a molecular weight of 202.18 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile is sourced from PubChem (CID 126660873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).