N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine

C13H17F6N — CID 163925820

IUPACN-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)CC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C13H17F6N/c1-8(2)20(3)7-9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h4,6,8-9H,5,7H2,1-3H3
InChIKeyREJQDPRGDLHEIY-UHFFFAOYSA-N
MW301.27 g/mol
LogP4.32
Rot. Bonds3

About N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine

N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine (PubChem CID 163925820) has the molecular formula C13H17F6N and a molecular weight of 301.27 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine
PubChem CID163925820
Molecular FormulaC13H17F6N
Molecular Weight301.27 g/mol
Exact Mass301.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)CC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C13H17F6N/c1-8(2)20(3)7-9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h4,6,8-9H,5,7H2,1-3H3
InChIKeyREJQDPRGDLHEIY-UHFFFAOYSA-N
XLogP4.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine (CID 163925820) is N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine is CC(C)N(C)CC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine?
The InChIKey is REJQDPRGDLHEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6N/c1-8(2)20(3)7-9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h4,6,8-9H,5,7H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine?
N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine has a molecular weight of 301.27 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine is sourced from PubChem (CID 163925820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).