(3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine

C9H12F3N — CID 134407041

IUPAC(3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine
SMILESC=C(N)/C=C(\C=C(C)C)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-6(2)4-8(5-7(3)13)9(10,11)12/h4-5H,3,13H2,1-2H3/b8-5+
InChIKeyBKXSDVNHWDERRU-VMPITWQZSA-N
MW191.20 g/mol
LogP2.91
Rot. Bonds2

About (3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine

(3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine (PubChem CID 134407041) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is (3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine
PubChem CID134407041
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name(3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine
SMILESC=C(N)/C=C(\C=C(C)C)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-6(2)4-8(5-7(3)13)9(10,11)12/h4-5H,3,13H2,1-2H3/b8-5+
InChIKeyBKXSDVNHWDERRU-VMPITWQZSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.91
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

6-(Trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 20278634
2-Methyl-5-(trifluoromethyl)benzene-4-id-1-amine;tungsten
CID 58729804
3-(Trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 70669625
(2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile
CID 87174310
(2Z,4Z)-1,1,1-trifluoro-5-methylhepta-2,4,6-trien-2-amine
CID 88558934
(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
(3Z,5Z)-4-chloro-8,8,8-trifluoro-5-methylocta-3,5-dien-3-amine
CID 88988239
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine?
The IUPAC name of (3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine (CID 134407041) is (3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine is C=C(N)/C=C(\C=C(C)C)C(F)(F)F.
What is the InChIKey of (3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine?
The InChIKey is BKXSDVNHWDERRU-VMPITWQZSA-N. The full InChI is InChI=1S/C9H12F3N/c1-6(2)4-8(5-7(3)13)9(10,11)12/h4-5H,3,13H2,1-2H3/b8-5+.
What are the key properties of (3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine?
(3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine has a molecular weight of 191.20 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine is sourced from PubChem (CID 134407041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).