7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine

C19H30F6N2 — CID 145111176

IUPAC7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine
SMILESCC(C)=CCCC1CC(CNC(C)CCC=C(C(F)(F)F)C(F)(F)F)CN1
InChIInChI=1S/C19H30F6N2/c1-13(2)6-4-8-16-10-15(12-27-16)11-26-14(3)7-5-9-17(18(20,21)22)19(23,24)25/h6,9,14-16,26-27H,4-5,7-8,10-12H2,1-3H3
InChIKeyRYMXDUXKSCZTBZ-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.52
Rot. Bonds9

About 7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine

7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine (PubChem CID 145111176) has the molecular formula C19H30F6N2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine.

Molecular Properties

Compound Name7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine
PubChem CID145111176
Molecular FormulaC19H30F6N2
Molecular Weight400.45 g/mol
Exact Mass400.23
IUPAC Name7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine
SMILESCC(C)=CCCC1CC(CNC(C)CCC=C(C(F)(F)F)C(F)(F)F)CN1
InChIInChI=1S/C19H30F6N2/c1-13(2)6-4-8-16-10-15(12-27-16)11-26-14(3)7-5-9-17(18(20,21)22)19(23,24)25/h6,9,14-16,26-27H,4-5,7-8,10-12H2,1-3H3
InChIKeyRYMXDUXKSCZTBZ-UHFFFAOYSA-N
XLogP5.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine
CID 90434015
(2Z)-5-fluoro-2-(1-fluoroethylidene)-N-methyl-1-(1-methylpyrrolidin-3-yl)hex-5-en-1-amine
CID 131969264
2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine
CID 145012015
2-[4-(1,1-Difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine
CID 145012032
2-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]pyrrolidine
CID 145012100
2-[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl]pyrrolidine
CID 145110985
(2R)-2-[(4R)-4-(trifluoromethyl)cyclohepten-1-yl]pyrrolidine
CID 163485821
N-[2-(3,3-difluoropyrrolidin-2-yl)ethyl]-N,4-dimethylpent-3-en-1-amine
CID 172334446
(E)-N-methyl-N-[2-[3-(trifluoromethyl)pyrrolidin-2-yl]ethyl]pent-3-en-1-amine
CID 172335441
2-(difluoromethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
CID 172496591
(2R)-2-(difluoromethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
CID 172496609
(2S)-2-(difluoromethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
CID 172496820

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine?
The IUPAC name of 7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine (CID 145111176) is 7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine.
What is the SMILES notation for 7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine?
The canonical SMILES for 7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine is CC(C)=CCCC1CC(CNC(C)CCC=C(C(F)(F)F)C(F)(F)F)CN1.
What is the InChIKey of 7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine?
The InChIKey is RYMXDUXKSCZTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F6N2/c1-13(2)6-4-8-16-10-15(12-27-16)11-26-14(3)7-5-9-17(18(20,21)22)19(23,24)25/h6,9,14-16,26-27H,4-5,7-8,10-12H2,1-3H3.
What are the key properties of 7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine?
7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine has a molecular weight of 400.45 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine is sourced from PubChem (CID 145111176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).