1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine

C10H14F3NO — CID 154541549

IUPAC1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine
SMILESCCC(N)C1=CCCC(OC(F)(F)F)=C1
InChIInChI=1S/C10H14F3NO/c1-2-9(14)7-4-3-5-8(6-7)15-10(11,12)13/h4,6,9H,2-3,5,14H2,1H3
InChIKeyBPGKWTRWOTVMPP-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.86
Rot. Bonds3

About 1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine

1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine (PubChem CID 154541549) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine
PubChem CID154541549
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine
SMILESCCC(N)C1=CCCC(OC(F)(F)F)=C1
InChIInChI=1S/C10H14F3NO/c1-2-9(14)7-4-3-5-8(6-7)15-10(11,12)13/h4,6,9H,2-3,5,14H2,1H3
InChIKeyBPGKWTRWOTVMPP-UHFFFAOYSA-N
XLogP2.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine?
The IUPAC name of 1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine (CID 154541549) is 1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine?
The canonical SMILES for 1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine is CCC(N)C1=CCCC(OC(F)(F)F)=C1.
What is the InChIKey of 1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine?
The InChIKey is BPGKWTRWOTVMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-2-9(14)7-4-3-5-8(6-7)15-10(11,12)13/h4,6,9H,2-3,5,14H2,1H3.
What are the key properties of 1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine?
1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine has a molecular weight of 221.22 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine is sourced from PubChem (CID 154541549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).