N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)

C23H28F6N2O4 — CID 122640975

IUPACN-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)C1CC1NC1CC2(CNC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2.2C2HF3O2/c1-2-15(8-14-6-4-3-5-7-14)17-9-18(17)21-16-10-19(11-16)12-20-13-19;2*3-2(4,5)1(6)7/h3-8,16-18,20-21H,2,9-13H2,1H3;2*(H,6,7)/b15-8+;;
InChIKeyKWQFVXNCHIXJCH-OLIKVXRNSA-N
MW510.48 g/mol
LogP4.48
Rot. Bonds5

About N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122640975) has the molecular formula C23H28F6N2O4 and a molecular weight of 510.48 g/mol. Its IUPAC name is N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID122640975
Molecular FormulaC23H28F6N2O4
Molecular Weight510.48 g/mol
Exact Mass510.20
IUPAC NameN-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)C1CC1NC1CC2(CNC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2.2C2HF3O2/c1-2-15(8-14-6-4-3-5-7-14)17-9-18(17)21-16-10-19(11-16)12-20-13-19;2*3-2(4,5)1(6)7/h3-8,16-18,20-21H,2,9-13H2,1H3;2*(H,6,7)/b15-8+;;
InChIKeyKWQFVXNCHIXJCH-OLIKVXRNSA-N
XLogP4.48
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-difluoroethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
CID 122649863
2-(2-Phenylethyl)azetidine, trifluoroacetic acid
CID 177800775
4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 87727902
1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 122640930
2,2-dimethyl-3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122640956
N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
CID 122640979
3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122640997
2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 122641076
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641133
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641135
3-[6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid
CID 122641403
N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-(trans-2-phenylcyclopropyl)acetamide TFA salt
CID 131743401

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 122640975) is N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)C1CC1NC1CC2(CNC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KWQFVXNCHIXJCH-OLIKVXRNSA-N. The full InChI is InChI=1S/C19H26N2.2C2HF3O2/c1-2-15(8-14-6-4-3-5-7-14)17-9-18(17)21-16-10-19(11-16)12-20-13-19;2*3-2(4,5)1(6)7/h3-8,16-18,20-21H,2,9-13H2,1H3;2*(H,6,7)/b15-8+;;.
What are the key properties of N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 510.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122640975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).