4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

C11H13F4N — CID 163451182

IUPAC4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESC/C(F)=C\CC1=CC=C(N)CC1C(F)(F)F
InChIInChI=1S/C11H13F4N/c1-7(12)2-3-8-4-5-9(16)6-10(8)11(13,14)15/h2,4-5,10H,3,6,16H2,1H3/b7-2+
InChIKeyBGSXQAMZUGSQDC-FARCUNLSSA-N
MW235.22 g/mol
LogP3.60
Rot. Bonds2

About 4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 163451182) has the molecular formula C11H13F4N and a molecular weight of 235.22 g/mol. Its IUPAC name is 4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
PubChem CID163451182
Molecular FormulaC11H13F4N
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESC/C(F)=C\CC1=CC=C(N)CC1C(F)(F)F
InChIInChI=1S/C11H13F4N/c1-7(12)2-3-8-4-5-9(16)6-10(8)11(13,14)15/h2,4-5,10H,3,6,16H2,1H3/b7-2+
InChIKeyBGSXQAMZUGSQDC-FARCUNLSSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 163451182) is 4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is C/C(F)=C\CC1=CC=C(N)CC1C(F)(F)F.
What is the InChIKey of 4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is BGSXQAMZUGSQDC-FARCUNLSSA-N. The full InChI is InChI=1S/C11H13F4N/c1-7(12)2-3-8-4-5-9(16)6-10(8)11(13,14)15/h2,4-5,10H,3,6,16H2,1H3/b7-2+.
What are the key properties of 4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 235.22 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-fluorobut-2-enyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163451182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).