2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine

C11H13F2N5 — CID 114167841

IUPAC2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine
SMILESCC(Nc1ccc(N)cc1C(F)F)c1ncn[nH]1
InChIInChI=1S/C11H13F2N5/c1-6(11-15-5-16-18-11)17-9-3-2-7(14)4-8(9)10(12)13/h2-6,10,17H,14H2,1H3,(H,15,16,18)
InChIKeyBACDPRRCXDIETC-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.50
Rot. Bonds4

About 2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine

2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine (PubChem CID 114167841) has the molecular formula C11H13F2N5 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine
PubChem CID114167841
Molecular FormulaC11H13F2N5
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine
SMILESCC(Nc1ccc(N)cc1C(F)F)c1ncn[nH]1
InChIInChI=1S/C11H13F2N5/c1-6(11-15-5-16-18-11)17-9-3-2-7(14)4-8(9)10(12)13/h2-6,10,17H,14H2,1H3,(H,15,16,18)
InChIKeyBACDPRRCXDIETC-UHFFFAOYSA-N
XLogP2.50
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine (CID 114167841) is 2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine is CC(Nc1ccc(N)cc1C(F)F)c1ncn[nH]1.
What is the InChIKey of 2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine?
The InChIKey is BACDPRRCXDIETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5/c1-6(11-15-5-16-18-11)17-9-3-2-7(14)4-8(9)10(12)13/h2-6,10,17H,14H2,1H3,(H,15,16,18).
What are the key properties of 2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine?
2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine has a molecular weight of 253.26 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 114167841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).