ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline

C12H14F3N3 — CID 145417662

IUPACethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCC.Nc1ccc(-n2cc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C10H8F3N3.C2H6/c11-10(12,13)7-5-15-16(6-7)9-3-1-8(14)2-4-9;1-2/h1-6H,14H2;1-2H3
InChIKeyOXWKFXDCFKCDCC-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.50
Rot. Bonds1

About ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline

ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 145417662) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Nameethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID145417662
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Nameethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCC.Nc1ccc(-n2cc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C10H8F3N3.C2H6/c11-10(12,13)7-5-15-16(6-7)9-3-1-8(14)2-4-9;1-2/h1-6H,14H2;1-2H3
InChIKeyOXWKFXDCFKCDCC-UHFFFAOYSA-N
XLogP3.50
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 82995990
3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 80752611
2-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
CID 175751868
1-(4-ethyl-3-fluorophenyl)-4-(trifluoromethyl)pyrazole
CID 130252820
4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 132586087
2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenol
CID 174706601
N-methyl-1-[5-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]ethanamine
CID 83128144
1-(3-chlorophenyl)-4-(trifluoromethyl)pyrazole
CID 84803212
5-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboximidamide
CID 113321273
1-[5-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-1-one
CID 112583755
2-[5-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanamine
CID 113469850
3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-amine
CID 102988586

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline (CID 145417662) is ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline is CC.Nc1ccc(-n2cc(C(F)(F)F)cn2)cc1.
What is the InChIKey of ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is OXWKFXDCFKCDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3.C2H6/c11-10(12,13)7-5-15-16(6-7)9-3-1-8(14)2-4-9;1-2/h1-6H,14H2;1-2H3.
What are the key properties of ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 257.26 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 145417662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).