1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine

C13H18F3N — CID 166468789

IUPAC1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine
SMILESC=C/C=C(\C(=C)C1CN(C(C)C)C1)C(F)(F)F
InChIInChI=1S/C13H18F3N/c1-5-6-12(13(14,15)16)10(4)11-7-17(8-11)9(2)3/h5-6,9,11H,1,4,7-8H2,2-3H3/b12-6+
InChIKeyNMQSEJXUNYIGFZ-WUXMJOGZSA-N
MW245.29 g/mol
LogP3.56
Rot. Bonds4

About 1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine

1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine (PubChem CID 166468789) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine.

Molecular Properties

Compound Name1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine
PubChem CID166468789
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine
SMILESC=C/C=C(\C(=C)C1CN(C(C)C)C1)C(F)(F)F
InChIInChI=1S/C13H18F3N/c1-5-6-12(13(14,15)16)10(4)11-7-17(8-11)9(2)3/h5-6,9,11H,1,4,7-8H2,2-3H3/b12-6+
InChIKeyNMQSEJXUNYIGFZ-WUXMJOGZSA-N
XLogP3.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
CID 87882851
2-(3-Fluorocyclohexa-1,5-dien-1-yl)-1-methylazetidine
CID 134386446
(5Z,7E)-5-ethenyl-8-fluoro-N,N,3-trimethylocta-5,7-dien-2-amine
CID 137467773
N-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-prop-2-enylpropan-2-amine
CID 138519121
(2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine
CID 138526940
ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene
CID 143232061
N-methyl-N-[[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]propan-2-amine
CID 146521581
3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine
CID 155200215
N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-N-methylpropan-2-amine
CID 163925820
3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine
CID 166469155
3,3-difluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]azetidine
CID 166698535
(Z)-2-fluoro-N,3,8-trimethyl-4,7-dimethylidene-N-propan-2-ylnon-5-en-1-amine
CID 176935004

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine?
The IUPAC name of 1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine (CID 166468789) is 1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine.
What is the SMILES notation for 1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine?
The canonical SMILES for 1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine is C=C/C=C(\C(=C)C1CN(C(C)C)C1)C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine?
The InChIKey is NMQSEJXUNYIGFZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H18F3N/c1-5-6-12(13(14,15)16)10(4)11-7-17(8-11)9(2)3/h5-6,9,11H,1,4,7-8H2,2-3H3/b12-6+.
What are the key properties of 1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine?
1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine has a molecular weight of 245.29 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]azetidine is sourced from PubChem (CID 166468789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).