4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine

C14H14F7N3 — CID 123207904

IUPAC4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
SMILESC=C(F)C=C(C(=C)C(C)c1c(NC)n[nH]c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F7N3/c1-6(15)5-9(13(16,17)18)7(2)8(3)10-11(14(19,20)21)23-24-12(10)22-4/h5,8H,1-2H2,3-4H3,(H2,22,23,24)
InChIKeyUUCUWHCGLBUJCX-UHFFFAOYSA-N
MW357.27 g/mol
LogP5.10
Rot. Bonds5

About 4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine

4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine (PubChem CID 123207904) has the molecular formula C14H14F7N3 and a molecular weight of 357.27 g/mol. Its IUPAC name is 4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
PubChem CID123207904
Molecular FormulaC14H14F7N3
Molecular Weight357.27 g/mol
Exact Mass357.11
IUPAC Name4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
SMILESC=C(F)C=C(C(=C)C(C)c1c(NC)n[nH]c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F7N3/c1-6(15)5-9(13(16,17)18)7(2)8(3)10-11(14(19,20)21)23-24-12(10)22-4/h5,8H,1-2H2,3-4H3,(H2,22,23,24)
InChIKeyUUCUWHCGLBUJCX-UHFFFAOYSA-N
XLogP5.10
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.27
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,5-dipentyl-4-(trifluoromethyl)-1H-pyrazol-3-amine
CID 70435083
N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 123340515
N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 123530644
5-(2,2-difluorocyclopropyl)-N-methyl-1H-pyrazol-3-amine
CID 124178784
(5R)-6,6-difluoro-N,N-dimethyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-amine
CID 135267007
6,6-difluoro-N,N-dimethyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-amine
CID 166972102
N-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-3-amine
CID 64754303
5-ethyl-N-methyl-4-[(E)-3-methylpent-2-enimidoyl]-1H-pyrazol-3-amine
CID 137156149
N,5-dimethyl-6,7-dihydro-1H-indazol-3-amine
CID 145695932
N-methyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine
CID 55225427
N,4-dimethyl-5-propan-2-yl-1H-pyrazol-3-amine
CID 63048292
5-butan-2-yl-N-methyl-1H-pyrazol-3-amine
CID 63048469

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The IUPAC name of 4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine (CID 123207904) is 4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The canonical SMILES for 4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine is C=C(F)C=C(C(=C)C(C)c1c(NC)n[nH]c1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The InChIKey is UUCUWHCGLBUJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F7N3/c1-6(15)5-9(13(16,17)18)7(2)8(3)10-11(14(19,20)21)23-24-12(10)22-4/h5,8H,1-2H2,3-4H3,(H2,22,23,24).
What are the key properties of 4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine?
4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine has a molecular weight of 357.27 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 123207904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).