1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine

C16H21F3N2 — CID 43115417

IUPAC1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCC(Nc1ccc(C(F)(F)F)cc1N)C1CC2CCC1C2
InChIInChI=1S/C16H21F3N2/c1-9(13-7-10-2-3-11(13)6-10)21-15-5-4-12(8-14(15)20)16(17,18)19/h4-5,8-11,13,21H,2-3,6-7,20H2,1H3
InChIKeyPJGIBBIIDIOSSX-UHFFFAOYSA-N
MW298.35 g/mol
LogP4.52
Rot. Bonds3

About 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine

1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 43115417) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID43115417
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCC(Nc1ccc(C(F)(F)F)cc1N)C1CC2CCC1C2
InChIInChI=1S/C16H21F3N2/c1-9(13-7-10-2-3-11(13)6-10)21-15-5-4-12(8-14(15)20)16(17,18)19/h4-5,8-11,13,21H,2-3,6-7,20H2,1H3
InChIKeyPJGIBBIIDIOSSX-UHFFFAOYSA-N
XLogP4.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.52
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 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 43115417) is 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine is CC(Nc1ccc(C(F)(F)F)cc1N)C1CC2CCC1C2.
What is the InChIKey of 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is PJGIBBIIDIOSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-9(13-7-10-2-3-11(13)6-10)21-15-5-4-12(8-14(15)20)16(17,18)19/h4-5,8-11,13,21H,2-3,6-7,20H2,1H3.
What are the key properties of 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 298.35 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 43115417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).