1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine

C11H11F3N4 — CID 54982328

IUPAC1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2cn[nH]c2)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N4/c12-11(13,14)9-3-8(15)1-2-10(9)16-4-7-5-17-18-6-7/h1-3,5-6,16H,4,15H2,(H,17,18)
InChIKeyKHUGLKWROCHJJI-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.62
Rot. Bonds3

About 1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine

1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 54982328) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID54982328
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2cn[nH]c2)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N4/c12-11(13,14)9-3-8(15)1-2-10(9)16-4-7-5-17-18-6-7/h1-3,5-6,16H,4,15H2,(H,17,18)
InChIKeyKHUGLKWROCHJJI-UHFFFAOYSA-N
XLogP2.62
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(4-methylphenyl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 60925358
2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
CID 61000755
methyl 2-[4-amino-2-(trifluoromethyl)anilino]acetate
CID 54935472
2-fluoro-N-(1H-pyrazol-4-ylmethyl)aniline
CID 130629181
3-methyl-5-N-(1H-pyrazol-4-ylmethyl)isoquinoline-5,8-diamine
CID 102713215
4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 54982283
(2R)-1-[4-amino-2-(trifluoromethyl)anilino]propan-2-ol
CID 92979789
N-(1H-pyrazol-4-ylmethyl)-1-[2-(trifluoromethyl)phenyl]methanamine
CID 54897524
1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935380
1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 113478588
4-amino-3-(1H-pyrazol-4-ylmethylamino)benzenesulfonamide
CID 82907394
2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethanol
CID 14793683

Frequently Asked Questions

What is the IUPAC name of 1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 54982328) is 1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is Nc1ccc(NCc2cn[nH]c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is KHUGLKWROCHJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c12-11(13,14)9-3-8(15)1-2-10(9)16-4-7-5-17-18-6-7/h1-3,5-6,16H,4,15H2,(H,17,18).
What are the key properties of 1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 256.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 54982328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).