N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine

C9H12F3N — CID 142138471

IUPACN-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCNCC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C9H12F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-4,8,13H,5-6H2,1H3
InChIKeyAUFBUPIIALPEMQ-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.27
Rot. Bonds2

About N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine

N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine (PubChem CID 142138471) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine
PubChem CID142138471
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC NameN-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCNCC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C9H12F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-4,8,13H,5-6H2,1H3
InChIKeyAUFBUPIIALPEMQ-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The IUPAC name of N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine (CID 142138471) is N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine.
What is the SMILES notation for N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The canonical SMILES for N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine is CNCC1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The InChIKey is AUFBUPIIALPEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-4,8,13H,5-6H2,1H3.
What are the key properties of N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine has a molecular weight of 191.20 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine is sourced from PubChem (CID 142138471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).