N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine

C13H20F3N — CID 142009393

IUPACN-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine
SMILESCCC(CCNC)C1=CCCC=C1C(F)(F)F
InChIInChI=1S/C13H20F3N/c1-3-10(8-9-17-2)11-6-4-5-7-12(11)13(14,15)16/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyKBDNOYGXUOBZHC-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.83
Rot. Bonds5

About N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine

N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine (PubChem CID 142009393) has the molecular formula C13H20F3N and a molecular weight of 247.30 g/mol. Its IUPAC name is N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine
PubChem CID142009393
Molecular FormulaC13H20F3N
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC NameN-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine
SMILESCCC(CCNC)C1=CCCC=C1C(F)(F)F
InChIInChI=1S/C13H20F3N/c1-3-10(8-9-17-2)11-6-4-5-7-12(11)13(14,15)16/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyKBDNOYGXUOBZHC-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine?
The IUPAC name of N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine (CID 142009393) is N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine.
What is the SMILES notation for N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine?
The canonical SMILES for N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine is CCC(CCNC)C1=CCCC=C1C(F)(F)F.
What is the InChIKey of N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine?
The InChIKey is KBDNOYGXUOBZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N/c1-3-10(8-9-17-2)11-6-4-5-7-12(11)13(14,15)16/h6-7,10,17H,3-5,8-9H2,1-2H3.
What are the key properties of N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine?
N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine has a molecular weight of 247.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine is sourced from PubChem (CID 142009393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).