(3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine

C8H12FN — CID 129169854

IUPAC(3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine
SMILESC=C(C)/C(N)=C\C(F)=C/C
InChIInChI=1S/C8H12FN/c1-4-7(9)5-8(10)6(2)3/h4-5H,2,10H2,1,3H3/b7-4+,8-5+
InChIKeyCAWIJWNIVMNZGG-NSLJXJERSA-N
MW141.19 g/mol
LogP2.28
Rot. Bonds2

About (3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine

(3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine (PubChem CID 129169854) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is (3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine
PubChem CID129169854
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name(3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine
SMILESC=C(C)/C(N)=C\C(F)=C/C
InChIInChI=1S/C8H12FN/c1-4-7(9)5-8(10)6(2)3/h4-5H,2,10H2,1,3H3/b7-4+,8-5+
InChIKeyCAWIJWNIVMNZGG-NSLJXJERSA-N
XLogP2.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 52.28
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

3,6-Dimethylidenecyclohexa-1,4-diene-1,4-diamine
CID 21040582
5-Fluoro-6-methylcyclohexa-1,5-dien-1-amine
CID 68217515
2-Fluoro-5-methylcyclohepta-1,3,6-trien-1-amine
CID 68229473
(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-4-amine
CID 88575399
(3E,5E)-5-fluoroocta-3,5,7-trien-3-amine
CID 88905364
(2E,4E)-2-fluorohepta-2,4-dien-4-amine
CID 88953573
(2Z,4Z)-5-ethenyl-1,1,1-trifluoroocta-2,4-dien-2-amine
CID 88963377
(2E,4E)-7-fluoro-6-methylhepta-2,4-diene-3,4-diamine
CID 89000282
(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 89073720
6-Methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 89073819
(2Z,4E)-5-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine
CID 89140162
(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-amine
CID 89153760

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine (CID 129169854) is (3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine is C=C(C)/C(N)=C\C(F)=C/C.
What is the InChIKey of (3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine?
The InChIKey is CAWIJWNIVMNZGG-NSLJXJERSA-N. The full InChI is InChI=1S/C8H12FN/c1-4-7(9)5-8(10)6(2)3/h4-5H,2,10H2,1,3H3/b7-4+,8-5+.
What are the key properties of (3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine?
(3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine has a molecular weight of 141.19 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-fluoro-2-methylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 129169854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).