1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid

C17H17F6NO2 — CID 175794675

IUPAC1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid
SMILESCC1(N)C=C(c2cccc(C3(C(F)(F)F)CC3)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16F3N.C2HF3O2/c1-13(19)8-11(9-13)10-3-2-4-12(7-10)14(5-6-14)15(16,17)18;3-2(4,5)1(6)7/h2-4,7-8H,5-6,9,19H2,1H3;(H,6,7)
InChIKeyDTUQJVHSZHVEJW-UHFFFAOYSA-N
MW381.32 g/mol
LogP4.42
Rot. Bonds2

About 1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid

1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 175794675) has the molecular formula C17H17F6NO2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid
PubChem CID175794675
Molecular FormulaC17H17F6NO2
Molecular Weight381.32 g/mol
Exact Mass381.12
IUPAC Name1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid
SMILESCC1(N)C=C(c2cccc(C3(C(F)(F)F)CC3)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16F3N.C2HF3O2/c1-13(19)8-11(9-13)10-3-2-4-12(7-10)14(5-6-14)15(16,17)18;3-2(4,5)1(6)7/h2-4,7-8H,5-6,9,19H2,1H3;(H,6,7)
InChIKeyDTUQJVHSZHVEJW-UHFFFAOYSA-N
XLogP4.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid (CID 175794675) is 1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid is CC1(N)C=C(c2cccc(C3(C(F)(F)F)CC3)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DTUQJVHSZHVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N.C2HF3O2/c1-13(19)8-11(9-13)10-3-2-4-12(7-10)14(5-6-14)15(16,17)18;3-2(4,5)1(6)7/h2-4,7-8H,5-6,9,19H2,1H3;(H,6,7).
What are the key properties of 1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid?
1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 381.32 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobut-2-en-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175794675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).