2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile

C15H19F3N2 — CID 163244338

IUPAC2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile
SMILESN#CC(CCC1(C(F)(F)F)CC1)NCC1=CCCC=C1
InChIInChI=1S/C15H19F3N2/c16-15(17,18)14(8-9-14)7-6-13(10-19)20-11-12-4-2-1-3-5-12/h2,4-5,13,20H,1,3,6-9,11H2
InChIKeyQZIGQTDPEAYQAL-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.87
Rot. Bonds6

About 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile

2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile (PubChem CID 163244338) has the molecular formula C15H19F3N2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile
PubChem CID163244338
Molecular FormulaC15H19F3N2
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile
SMILESN#CC(CCC1(C(F)(F)F)CC1)NCC1=CCCC=C1
InChIInChI=1S/C15H19F3N2/c16-15(17,18)14(8-9-14)7-6-13(10-19)20-11-12-4-2-1-3-5-12/h2,4-5,13,20H,1,3,6-9,11H2
InChIKeyQZIGQTDPEAYQAL-UHFFFAOYSA-N
XLogP3.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile (CID 163244338) is 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile is N#CC(CCC1(C(F)(F)F)CC1)NCC1=CCCC=C1.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile?
The InChIKey is QZIGQTDPEAYQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2/c16-15(17,18)14(8-9-14)7-6-13(10-19)20-11-12-4-2-1-3-5-12/h2,4-5,13,20H,1,3,6-9,11H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile?
2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile has a molecular weight of 284.32 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethylamino)-4-[1-(trifluoromethyl)cyclopropyl]butanenitrile is sourced from PubChem (CID 163244338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).