3-fluoro-1-N-propylbenzene-1,2-diamine

C9H13FN2 — CID 54592445

IUPAC3-fluoro-1-N-propylbenzene-1,2-diamine
SMILESCCCNc1cccc(F)c1N
InChIInChI=1S/C9H13FN2/c1-2-6-12-8-5-3-4-7(10)9(8)11/h3-5,12H,2,6,11H2,1H3
InChIKeyCVDJFPZPQFGRHW-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.23
Rot. Bonds3

About 3-fluoro-1-N-propylbenzene-1,2-diamine

3-fluoro-1-N-propylbenzene-1,2-diamine (PubChem CID 54592445) has the molecular formula C9H13FN2 and a molecular weight of 168.22 g/mol. Its IUPAC name is 3-fluoro-1-N-propylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-propylbenzene-1,2-diamine
PubChem CID54592445
Molecular FormulaC9H13FN2
Molecular Weight168.22 g/mol
Exact Mass168.11
IUPAC Name3-fluoro-1-N-propylbenzene-1,2-diamine
SMILESCCCNc1cccc(F)c1N
InChIInChI=1S/C9H13FN2/c1-2-6-12-8-5-3-4-7(10)9(8)11/h3-5,12H,2,6,11H2,1H3
InChIKeyCVDJFPZPQFGRHW-UHFFFAOYSA-N
XLogP2.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.23
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-fluoro-1-N-propylbenzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-propylbenzene-1,2-diamine (CID 54592445) is 3-fluoro-1-N-propylbenzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-propylbenzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-propylbenzene-1,2-diamine is CCCNc1cccc(F)c1N.
What is the InChIKey of 3-fluoro-1-N-propylbenzene-1,2-diamine?
The InChIKey is CVDJFPZPQFGRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c1-2-6-12-8-5-3-4-7(10)9(8)11/h3-5,12H,2,6,11H2,1H3.
What are the key properties of 3-fluoro-1-N-propylbenzene-1,2-diamine?
3-fluoro-1-N-propylbenzene-1,2-diamine has a molecular weight of 168.22 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-propylbenzene-1,2-diamine is sourced from PubChem (CID 54592445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).