4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine

C9H10ClF3N2 — CID 63226205

IUPAC4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NCCC(F)(F)F
InChIInChI=1S/C9H10ClF3N2/c10-6-1-2-8(7(14)5-6)15-4-3-9(11,12)13/h1-2,5,15H,3-4,14H2
InChIKeyLMLRRNJHHFOBNN-UHFFFAOYSA-N
MW238.64 g/mol
LogP3.29
Rot. Bonds3

About 4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine

4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine (PubChem CID 63226205) has the molecular formula C9H10ClF3N2 and a molecular weight of 238.64 g/mol. Its IUPAC name is 4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine
PubChem CID63226205
Molecular FormulaC9H10ClF3N2
Molecular Weight238.64 g/mol
Exact Mass238.05
IUPAC Name4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NCCC(F)(F)F
InChIInChI=1S/C9H10ClF3N2/c10-6-1-2-8(7(14)5-6)15-4-3-9(11,12)13/h1-2,5,15H,3-4,14H2
InChIKeyLMLRRNJHHFOBNN-UHFFFAOYSA-N
XLogP3.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.64
LogP ≤ 53.29
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 4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine (CID 63226205) is 4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine is Nc1cc(Cl)ccc1NCCC(F)(F)F.
What is the InChIKey of 4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
The InChIKey is LMLRRNJHHFOBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2/c10-6-1-2-8(7(14)5-6)15-4-3-9(11,12)13/h1-2,5,15H,3-4,14H2.
What are the key properties of 4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine has a molecular weight of 238.64 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine is sourced from PubChem (CID 63226205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).