2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine

C12H14ClF3N2O — CID 146288434

IUPAC2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine
SMILESCCO/C=C/c1c(NCCC(F)(F)F)ccnc1Cl
InChIInChI=1S/C12H14ClF3N2O/c1-2-19-8-4-9-10(3-6-18-11(9)13)17-7-5-12(14,15)16/h3-4,6,8H,2,5,7H2,1H3,(H,17,18)/b8-4+
InChIKeyMFMMDOFZPYOEAG-XBXARRHUSA-N
MW294.70 g/mol
LogP4.11
Rot. Bonds6

About 2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine

2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine (PubChem CID 146288434) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine
PubChem CID146288434
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine
SMILESCCO/C=C/c1c(NCCC(F)(F)F)ccnc1Cl
InChIInChI=1S/C12H14ClF3N2O/c1-2-19-8-4-9-10(3-6-18-11(9)13)17-7-5-12(14,15)16/h3-4,6,8H,2,5,7H2,1H3,(H,17,18)/b8-4+
InChIKeyMFMMDOFZPYOEAG-XBXARRHUSA-N
XLogP4.11
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-Chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile
CID 146020593
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-(trifluoromethyl)pyridin-4-amine
CID 166628706
N-[(6-chloropyridin-3-yl)methyl]-2,2-difluoroethanamine
CID 44604123
2-Chloro-5-methylpyridin-4-amine
CID 12643706
2-Chloro-3-methylpyridin-4-amine
CID 12643705
2-chloro-N-ethylpyridin-4-amine
CID 47002920
2-Chloro-5-(trifluoromethyl)-4-pyridinamine
CID 71306156
N-[(Z)-3-(6-chloro-3-pyridinyl)prop-2-enyl]-2-(trifluoromethyl)pyridin-4-amine
CID 166628488
N-[(E)-3-(6-chloro-3-pyridinyl)prop-2-enyl]-2-(trifluoromethyl)pyridin-4-amine
CID 166628659
N-((6-Chloropyridin-3-yl)methyl)ethanamine
CID 11137568
2-{[(2-Chloropyridin-3-yl)methyl]amino}ethan-1-ol
CID 82669316
4-(1-Ethoxy-2,2,2-trifluoroethylamino)pyridine
CID 132597313

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine?
The IUPAC name of 2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine (CID 146288434) is 2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine.
What is the SMILES notation for 2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine?
The canonical SMILES for 2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine is CCO/C=C/c1c(NCCC(F)(F)F)ccnc1Cl.
What is the InChIKey of 2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine?
The InChIKey is MFMMDOFZPYOEAG-XBXARRHUSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c1-2-19-8-4-9-10(3-6-18-11(9)13)17-7-5-12(14,15)16/h3-4,6,8H,2,5,7H2,1H3,(H,17,18)/b8-4+.
What are the key properties of 2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine?
2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine has a molecular weight of 294.70 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine is sourced from PubChem (CID 146288434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).