3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine

C10H15F3N2 — CID 163990169

IUPAC3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine
SMILESCC(NC1=CCCC=C1)C(N)C(F)(F)F
InChIInChI=1S/C10H15F3N2/c1-7(9(14)10(11,12)13)15-8-5-3-2-4-6-8/h3,5-7,9,15H,2,4,14H2,1H3
InChIKeyYKVKEVFLUMCNGM-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.09
Rot. Bonds3

About 3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine

3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine (PubChem CID 163990169) has the molecular formula C10H15F3N2 and a molecular weight of 220.24 g/mol. Its IUPAC name is 3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine.

Molecular Properties

Compound Name3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine
PubChem CID163990169
Molecular FormulaC10H15F3N2
Molecular Weight220.24 g/mol
Exact Mass220.12
IUPAC Name3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine
SMILESCC(NC1=CCCC=C1)C(N)C(F)(F)F
InChIInChI=1S/C10H15F3N2/c1-7(9(14)10(11,12)13)15-8-5-3-2-4-6-8/h3,5-7,9,15H,2,4,14H2,1H3
InChIKeyYKVKEVFLUMCNGM-UHFFFAOYSA-N
XLogP2.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine?
The IUPAC name of 3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine (CID 163990169) is 3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine.
What is the SMILES notation for 3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine?
The canonical SMILES for 3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine is CC(NC1=CCCC=C1)C(N)C(F)(F)F.
What is the InChIKey of 3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine?
The InChIKey is YKVKEVFLUMCNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2/c1-7(9(14)10(11,12)13)15-8-5-3-2-4-6-8/h3,5-7,9,15H,2,4,14H2,1H3.
What are the key properties of 3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine?
3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine has a molecular weight of 220.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexa-1,5-dien-1-yl-1,1,1-trifluorobutane-2,3-diamine is sourced from PubChem (CID 163990169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).