N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine

C16H25F3N2 — CID 144657258

IUPACN,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine
SMILESCC1=CC(C(F)(F)F)C(CN2CCC(CN(C)C)C2)C=C1
InChIInChI=1S/C16H25F3N2/c1-12-4-5-14(15(8-12)16(17,18)19)11-21-7-6-13(10-21)9-20(2)3/h4-5,8,13-15H,6-7,9-11H2,1-3H3
InChIKeyOEIDDKOOEJNBBS-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.18
Rot. Bonds4

About N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine

N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine (PubChem CID 144657258) has the molecular formula C16H25F3N2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine
PubChem CID144657258
Molecular FormulaC16H25F3N2
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC NameN,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine
SMILESCC1=CC(C(F)(F)F)C(CN2CCC(CN(C)C)C2)C=C1
InChIInChI=1S/C16H25F3N2/c1-12-4-5-14(15(8-12)16(17,18)19)11-21-7-6-13(10-21)9-20(2)3/h4-5,8,13-15H,6-7,9-11H2,1-3H3
InChIKeyOEIDDKOOEJNBBS-UHFFFAOYSA-N
XLogP3.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine (CID 144657258) is N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine is CC1=CC(C(F)(F)F)C(CN2CCC(CN(C)C)C2)C=C1.
What is the InChIKey of N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine?
The InChIKey is OEIDDKOOEJNBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2/c1-12-4-5-14(15(8-12)16(17,18)19)11-21-7-6-13(10-21)9-20(2)3/h4-5,8,13-15H,6-7,9-11H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine?
N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine has a molecular weight of 302.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[1-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 144657258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).