(3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine

C16H23F3N2 — CID 164906062

IUPAC(3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine
SMILESC/C1=C(C(F)(F)F)/C(N(C)[C@H]2CCN(C)C2)=C\C=C/CC1
InChIInChI=1S/C16H23F3N2/c1-12-7-5-4-6-8-14(15(12)16(17,18)19)21(3)13-9-10-20(2)11-13/h4,6,8,13H,5,7,9-11H2,1-3H3/b6-4-,14-8+,15-12+/t13-/m0/s1
InChIKeyXEIIMIYDJXBVCN-YYXFBRSTSA-N
MW300.37 g/mol
LogP3.73
Rot. Bonds2

About (3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine

(3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine (PubChem CID 164906062) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is (3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine
PubChem CID164906062
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name(3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine
SMILESC/C1=C(C(F)(F)F)/C(N(C)[C@H]2CCN(C)C2)=C\C=C/CC1
InChIInChI=1S/C16H23F3N2/c1-12-7-5-4-6-8-14(15(12)16(17,18)19)21(3)13-9-10-20(2)11-13/h4,6,8,13H,5,7,9-11H2,1-3H3/b6-4-,14-8+,15-12+/t13-/m0/s1
InChIKeyXEIIMIYDJXBVCN-YYXFBRSTSA-N
XLogP3.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine (CID 164906062) is (3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine is C/C1=C(C(F)(F)F)/C(N(C)[C@H]2CCN(C)C2)=C\C=C/CC1.
What is the InChIKey of (3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine?
The InChIKey is XEIIMIYDJXBVCN-YYXFBRSTSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-12-7-5-4-6-8-14(15(12)16(17,18)19)21(3)13-9-10-20(2)11-13/h4,6,8,13H,5,7,9-11H2,1-3H3/b6-4-,14-8+,15-12+/t13-/m0/s1.
What are the key properties of (3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine?
(3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine has a molecular weight of 300.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,1-dimethyl-N-[(1E,3Z,7Z)-7-methyl-8-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]pyrrolidin-3-amine is sourced from PubChem (CID 164906062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).