(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid

C11H14F5NO3 — CID 175077830

IUPAC(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid
SMILESCC[C@]1(N)C=CC=CC1OC(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13F2NO.C2HF3O2/c1-2-9(12)6-4-3-5-7(9)13-8(10)11;3-2(4,5)1(6)7/h3-8H,2,12H2,1H3;(H,6,7)/t7?,9-;/m0./s1
InChIKeyKMNMNWRYMIODLT-ABKGKFHGSA-N
MW303.23 g/mol
LogP2.46
Rot. Bonds3

About (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid

(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 175077830) has the molecular formula C11H14F5NO3 and a molecular weight of 303.23 g/mol. Its IUPAC name is (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid
PubChem CID175077830
Molecular FormulaC11H14F5NO3
Molecular Weight303.23 g/mol
Exact Mass303.09
IUPAC Name(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid
SMILESCC[C@]1(N)C=CC=CC1OC(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13F2NO.C2HF3O2/c1-2-9(12)6-4-3-5-7(9)13-8(10)11;3-2(4,5)1(6)7/h3-8H,2,12H2,1H3;(H,6,7)/t7?,9-;/m0./s1
InChIKeyKMNMNWRYMIODLT-ABKGKFHGSA-N
XLogP2.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid (CID 175077830) is (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid is CC[C@]1(N)C=CC=CC1OC(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KMNMNWRYMIODLT-ABKGKFHGSA-N. The full InChI is InChI=1S/C9H13F2NO.C2HF3O2/c1-2-9(12)6-4-3-5-7(9)13-8(10)11;3-2(4,5)1(6)7/h3-8H,2,12H2,1H3;(H,6,7)/t7?,9-;/m0./s1.
What are the key properties of (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid?
(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 303.23 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175077830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).