1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine

C12H16F3N — CID 170587751

IUPAC1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine
SMILESC=C(CC)CC1=C(C(F)(F)F)C=CN(C)C1
InChIInChI=1S/C12H16F3N/c1-4-9(2)7-10-8-16(3)6-5-11(10)12(13,14)15/h5-6H,2,4,7-8H2,1,3H3
InChIKeyXFPSREPMCJEYDE-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.66
Rot. Bonds3

About 1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine

1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine (PubChem CID 170587751) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine.

Molecular Properties

Compound Name1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine
PubChem CID170587751
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine
SMILESC=C(CC)CC1=C(C(F)(F)F)C=CN(C)C1
InChIInChI=1S/C12H16F3N/c1-4-9(2)7-10-8-16(3)6-5-11(10)12(13,14)15/h5-6H,2,4,7-8H2,1,3H3
InChIKeyXFPSREPMCJEYDE-UHFFFAOYSA-N
XLogP3.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine
CID 138518701
2-(2,2,2-trifluoroethyl)-7,8-dihydro-1H-isoquinoline
CID 140129731
2-fluoro-N-methyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine
CID 142309063
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine
CID 142550065
1-Hexyl-4-(trifluoromethyl)azepine
CID 142657681
Ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine
CID 143548588
N-[(2,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-ethylpropan-1-amine
CID 144347429
ethane;N-ethyl-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 144539787
ethane;3,3,3-trifluoro-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-N-methylpropan-1-amine
CID 144800482
(1Z,3Z)-N,N-dimethyl-3-(trifluoromethyl)hepta-1,3-dien-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine?
The IUPAC name of 1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine (CID 170587751) is 1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine.
What is the SMILES notation for 1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine?
The canonical SMILES for 1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine is C=C(CC)CC1=C(C(F)(F)F)C=CN(C)C1.
What is the InChIKey of 1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine?
The InChIKey is XFPSREPMCJEYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-4-9(2)7-10-8-16(3)6-5-11(10)12(13,14)15/h5-6H,2,4,7-8H2,1,3H3.
What are the key properties of 1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine?
1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine has a molecular weight of 231.26 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine is sourced from PubChem (CID 170587751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).