N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine

C21H25F3N2 — CID 142130666

IUPACN-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine
SMILESCNCCC1C2=C(C3=CCC=CC(C(F)(F)F)=C3)C=CCC=C2NC1C
InChIInChI=1S/C21H25F3N2/c1-14-17(11-12-25-2)20-18(9-5-6-10-19(20)26-14)15-7-3-4-8-16(13-15)21(22,23)24/h4-5,7-10,13-14,17,25-26H,3,6,11-12H2,1-2H3
InChIKeyWLODNQNDFCMQSN-UHFFFAOYSA-N
MW362.44 g/mol
LogP4.72
Rot. Bonds4

About N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine

N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine (PubChem CID 142130666) has the molecular formula C21H25F3N2 and a molecular weight of 362.44 g/mol. Its IUPAC name is N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine
PubChem CID142130666
Molecular FormulaC21H25F3N2
Molecular Weight362.44 g/mol
Exact Mass362.20
IUPAC NameN-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine
SMILESCNCCC1C2=C(C3=CCC=CC(C(F)(F)F)=C3)C=CCC=C2NC1C
InChIInChI=1S/C21H25F3N2/c1-14-17(11-12-25-2)20-18(9-5-6-10-19(20)26-14)15-7-3-4-8-16(13-15)21(22,23)24/h4-5,7-10,13-14,17,25-26H,3,6,11-12H2,1-2H3
InChIKeyWLODNQNDFCMQSN-UHFFFAOYSA-N
XLogP4.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-N-(3,3-difluorobutan-2-yl)-1,8a-dihydronaphthalene-1,8-diamine
CID 89637017
6-(Pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine
CID 135135231
2-Methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine
CID 135135451
ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine
CID 142130665
N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine
CID 143181425
(2R)-2-[(2Z,4Z)-6-methyl-2-pyrrolidin-2-ylhepta-2,4-dien-3-yl]-3-(trifluoromethyl)-1,2-dihydropyridine
CID 163696399
(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine
CID 170212781
2-(5-Fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole
CID 174020922
N-cyclohexyl-3-(6-fluorocyclohepta-1,3,6-trien-1-yl)-1-methyl-3a,4-dihydroazulen-6-amine
CID 143419199
1-[2-[(Z)-(4-ethyl-6-fluoro-2-methylidene-1H-azepin-3-ylidene)methyl]-3,5-dimethyl-2,3-dihydro-1H-pyrrol-4-yl]ethenamine
CID 155719430
2,3-Dimethyl-6-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-1,2-dihydropyridine
CID 162608252
2,2-dimethyl-6-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyridine
CID 162608253

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine?
The IUPAC name of N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine (CID 142130666) is N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine?
The canonical SMILES for N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine is CNCCC1C2=C(C3=CCC=CC(C(F)(F)F)=C3)C=CCC=C2NC1C.
What is the InChIKey of N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine?
The InChIKey is WLODNQNDFCMQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2/c1-14-17(11-12-25-2)20-18(9-5-6-10-19(20)26-14)15-7-3-4-8-16(13-15)21(22,23)24/h4-5,7-10,13-14,17,25-26H,3,6,11-12H2,1-2H3.
What are the key properties of N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine?
N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine has a molecular weight of 362.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine is sourced from PubChem (CID 142130666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).