(3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine

C12H18FN — CID 142089087

IUPAC(3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C(/F)C(=C)NCC=C(C)C
InChIInChI=1S/C12H18FN/c1-9(2)6-7-14-11(5)12(13)8-10(3)4/h6,8,14H,3,5,7H2,1-2,4H3/b12-8+
InChIKeyVDUGMWIXTGXYEX-XYOKQWHBSA-N
MW195.28 g/mol
LogP3.49
Rot. Bonds5

About (3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine

(3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine (PubChem CID 142089087) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is (3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine
PubChem CID142089087
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name(3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C(/F)C(=C)NCC=C(C)C
InChIInChI=1S/C12H18FN/c1-9(2)6-7-14-11(5)12(13)8-10(3)4/h6,8,14H,3,5,7H2,1-2,4H3/b12-8+
InChIKeyVDUGMWIXTGXYEX-XYOKQWHBSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Dihydrocollidin
CID 430194
2-(Fluoromethyl)-6-methyl-1,2-dihydropyridine
CID 70459541
(3E,5Z)-N-methyl-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 89073825
(2Z,4E)-3,5-difluoro-6-methyl-N-prop-2-enylhepta-2,4,6-trien-2-amine
CID 89289612
N-ethyl-4-fluorocyclohexa-1,5-dien-1-amine
CID 89313772
N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine
CID 118618028
6-(1,1-Difluoroethyl)-3-methyl-1,2-dihydropyridine
CID 122429849
(2Z,4E,6E)-N-ethyl-8,8,8-trifluoro-7-methylocta-2,4,6-trien-4-amine
CID 126548953
6-Methyl-5-(trifluoromethyl)-1,2-dihydropyridine
CID 126694524
5-fluoro-N-methylcyclohepta-1,4,6-trien-1-amine
CID 129018806
(Z)-N-(1-fluoroprop-2-enyl)-5-methylhex-2-en-2-amine
CID 130233741
5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
CID 130272610

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine (CID 142089087) is (3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine is C=C(C)/C=C(/F)C(=C)NCC=C(C)C.
What is the InChIKey of (3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine?
The InChIKey is VDUGMWIXTGXYEX-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H18FN/c1-9(2)6-7-14-11(5)12(13)8-10(3)4/h6,8,14H,3,5,7H2,1-2,4H3/b12-8+.
What are the key properties of (3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine?
(3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine has a molecular weight of 195.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 142089087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).