N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine

C11H16F3N — CID 145011959

IUPACN-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine
SMILESCC(C)NCC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H16F3N/c1-8(2)15-7-9-3-5-10(6-4-9)11(12,13)14/h3,5,8,15H,4,6-7H2,1-2H3
InChIKeyZSSQOSJDJBZJEA-UHFFFAOYSA-N
MW219.25 g/mol
LogP3.19
Rot. Bonds3

About N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine

N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine (PubChem CID 145011959) has the molecular formula C11H16F3N and a molecular weight of 219.25 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine
PubChem CID145011959
Molecular FormulaC11H16F3N
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC NameN-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine
SMILESCC(C)NCC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H16F3N/c1-8(2)15-7-9-3-5-10(6-4-9)11(12,13)14/h3,5,8,15H,4,6-7H2,1-2H3
InChIKeyZSSQOSJDJBZJEA-UHFFFAOYSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine (CID 145011959) is N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine is CC(C)NCC1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine?
The InChIKey is ZSSQOSJDJBZJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N/c1-8(2)15-7-9-3-5-10(6-4-9)11(12,13)14/h3,5,8,15H,4,6-7H2,1-2H3.
What are the key properties of N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine?
N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine has a molecular weight of 219.25 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine is sourced from PubChem (CID 145011959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).