[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine

C8H9F4NO — CID 162566380

IUPAC[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
SMILESNCC1=CC(F)=C(OC(F)(F)F)CC1
InChIInChI=1S/C8H9F4NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h3H,1-2,4,13H2
InChIKeyHWEUWTAVNLFPKM-UHFFFAOYSA-N
MW211.16 g/mol
LogP2.38
Rot. Bonds2

About [3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine

[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine (PubChem CID 162566380) has the molecular formula C8H9F4NO and a molecular weight of 211.16 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
PubChem CID162566380
Molecular FormulaC8H9F4NO
Molecular Weight211.16 g/mol
Exact Mass211.06
IUPAC Name[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
SMILESNCC1=CC(F)=C(OC(F)(F)F)CC1
InChIInChI=1S/C8H9F4NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h3H,1-2,4,13H2
InChIKeyHWEUWTAVNLFPKM-UHFFFAOYSA-N
XLogP2.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine?
The IUPAC name of [3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine (CID 162566380) is [3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine.
What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine?
The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine is NCC1=CC(F)=C(OC(F)(F)F)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine?
The InChIKey is HWEUWTAVNLFPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h3H,1-2,4,13H2.
What are the key properties of [3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine?
[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine has a molecular weight of 211.16 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine is sourced from PubChem (CID 162566380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).