3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole

C10H12F3N — CID 145278560

IUPAC3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
SMILESC=C/C(=C\C1=C(C)CNC1)C(F)(F)F
InChIInChI=1S/C10H12F3N/c1-3-9(10(11,12)13)4-8-6-14-5-7(8)2/h3-4,14H,1,5-6H2,2H3/b9-4+
InChIKeyNLBFSMKQGRPVFW-RUDMXATFSA-N
MW203.21 g/mol
LogP2.58
Rot. Bonds2

About 3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole

3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole (PubChem CID 145278560) has the molecular formula C10H12F3N and a molecular weight of 203.21 g/mol. Its IUPAC name is 3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
PubChem CID145278560
Molecular FormulaC10H12F3N
Molecular Weight203.21 g/mol
Exact Mass203.09
IUPAC Name3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
SMILESC=C/C(=C\C1=C(C)CNC1)C(F)(F)F
InChIInChI=1S/C10H12F3N/c1-3-9(10(11,12)13)4-8-6-14-5-7(8)2/h3-4,14H,1,5-6H2,2H3/b9-4+
InChIKeyNLBFSMKQGRPVFW-RUDMXATFSA-N
XLogP2.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine
CID 70372203
(2E,3E)-2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 88224148
(3E,4Z)-3-ethylidene-4-(1-fluoroethylidene)pyrrolidine
CID 88957760
5-[(1E)-2-fluorobuta-1,3-dienyl]-4-methyl-1,2,3,6-tetrahydropyridine
CID 89167830
(2E)-2-[(Z)-but-2-en-2-yl]-N-methyl-4-(trifluoromethyl)penta-2,4-dien-1-amine
CID 89228068
(2Z,4Z,6Z)-2-methyl-3-(trifluoromethyl)octa-2,4,6-trien-1-amine
CID 89270021
(2Z,4E)-3,5-difluoro-6-methyl-N-prop-2-enylhepta-2,4,6-trien-2-amine
CID 89289612
(1E,3Z)-N,5-dimethyl-2-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 89302512
2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 90894312
6-(1,1-Difluoroethyl)-3-methyl-1,2-dihydropyridine
CID 122429849
4-fluoro-N-methyl-2-methylidenepent-3-en-1-amine
CID 123939942
(2E,3Z)-2-ethylidene-5-(trifluoromethyl)hexa-3,5-dien-1-amine
CID 126710458

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole (CID 145278560) is 3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole is C=C/C(=C\C1=C(C)CNC1)C(F)(F)F.
What is the InChIKey of 3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
The InChIKey is NLBFSMKQGRPVFW-RUDMXATFSA-N. The full InChI is InChI=1S/C10H12F3N/c1-3-9(10(11,12)13)4-8-6-14-5-7(8)2/h3-4,14H,1,5-6H2,2H3/b9-4+.
What are the key properties of 3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole has a molecular weight of 203.21 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 145278560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).