ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine

C10H18FN — CID 145356068

IUPACethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C(F)=C(C)C.CC
InChIInChI=1S/C8H12FN.C2H6/c1-4-7(10)5-8(9)6(2)3;1-2/h4-5H,1,10H2,2-3H3;1-2H3/b7-5+;
InChIKeyKTSGPDWRBZOBBZ-GZOLSCHFSA-N
MW171.26 g/mol
LogP3.30
Rot. Bonds2

About ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine

ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine (PubChem CID 145356068) has the molecular formula C10H18FN and a molecular weight of 171.26 g/mol. Its IUPAC name is ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Nameethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine
PubChem CID145356068
Molecular FormulaC10H18FN
Molecular Weight171.26 g/mol
Exact Mass171.14
IUPAC Nameethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C(F)=C(C)C.CC
InChIInChI=1S/C8H12FN.C2H6/c1-4-7(10)5-8(9)6(2)3;1-2/h4-5H,1,10H2,2-3H3;1-2H3/b7-5+;
InChIKeyKTSGPDWRBZOBBZ-GZOLSCHFSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,5E)-5-fluorohepta-1,3,5-trien-3-amine
CID 142861932
(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene
CID 143795791
ethane;(3E)-2-N-methylhexa-1,3,5-triene-2,4-diamine
CID 144803149
ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene
CID 176957823
(1Z,3Z)-1-fluoro-4-methylhexa-1,3,5-trien-2-amine
CID 90436396
(3E)-2,3-difluoro-5-methylhexa-1,3,5-triene;ethane
CID 143383113
(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one
CID 176670545
(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine
CID 129109676
(3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine
CID 134380590
(4Z)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-3-amine
CID 138459729
(3Z)-3-ethyl-5-fluoro-2,6-dimethylhepta-1,3,5-triene
CID 145100268
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
CID 123990664

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine?
The IUPAC name of ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine (CID 145356068) is ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine.
What is the SMILES notation for ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine?
The canonical SMILES for ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine is C=C/C(N)=C\C(F)=C(C)C.CC.
What is the InChIKey of ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine?
The InChIKey is KTSGPDWRBZOBBZ-GZOLSCHFSA-N. The full InChI is InChI=1S/C8H12FN.C2H6/c1-4-7(10)5-8(9)6(2)3;1-2/h4-5H,1,10H2,2-3H3;1-2H3/b7-5+;.
What are the key properties of ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine?
ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine has a molecular weight of 171.26 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145356068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).