3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

C8H9F3N2 — CID 43132746

IUPAC3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESNc1cccc(NCC(F)(F)F)c1
InChIInChI=1S/C8H9F3N2/c9-8(10,11)5-13-7-3-1-2-6(12)4-7/h1-4,13H,5,12H2
InChIKeyAWZXCDPZJIKNJD-UHFFFAOYSA-N
MW190.17 g/mol
LogP2.24
Rot. Bonds2

About 3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (PubChem CID 43132746) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
PubChem CID43132746
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESNc1cccc(NCC(F)(F)F)c1
InChIInChI=1S/C8H9F3N2/c9-8(10,11)5-13-7-3-1-2-6(12)4-7/h1-4,13H,5,12H2
InChIKeyAWZXCDPZJIKNJD-UHFFFAOYSA-N
XLogP2.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (CID 43132746) is 3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is Nc1cccc(NCC(F)(F)F)c1.
What is the InChIKey of 3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The InChIKey is AWZXCDPZJIKNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2/c9-8(10,11)5-13-7-3-1-2-6(12)4-7/h1-4,13H,5,12H2.
What are the key properties of 3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine has a molecular weight of 190.17 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is sourced from PubChem (CID 43132746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).