[1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine

C14H21F3N2 — CID 166688453

IUPAC[1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine
SMILESCC1=C(N2CCC(CN)C2)C=C(C(F)(F)F)CC1C
InChIInChI=1S/C14H21F3N2/c1-9-5-12(14(15,16)17)6-13(10(9)2)19-4-3-11(7-18)8-19/h6,9,11H,3-5,7-8,18H2,1-2H3
InChIKeyLWTSMJUPHQKXGR-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.07
Rot. Bonds2

About [1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine

[1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine (PubChem CID 166688453) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is [1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine
PubChem CID166688453
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name[1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine
SMILESCC1=C(N2CCC(CN)C2)C=C(C(F)(F)F)CC1C
InChIInChI=1S/C14H21F3N2/c1-9-5-12(14(15,16)17)6-13(10(9)2)19-4-3-11(7-18)8-19/h6,9,11H,3-5,7-8,18H2,1-2H3
InChIKeyLWTSMJUPHQKXGR-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine (CID 166688453) is [1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine is CC1=C(N2CCC(CN)C2)C=C(C(F)(F)F)CC1C.
What is the InChIKey of [1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine?
The InChIKey is LWTSMJUPHQKXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-9-5-12(14(15,16)17)6-13(10(9)2)19-4-3-11(7-18)8-19/h6,9,11H,3-5,7-8,18H2,1-2H3.
What are the key properties of [1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine?
[1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine has a molecular weight of 274.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dimethyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 166688453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).