4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline

C11H12FN — CID 130735585

IUPAC4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline
SMILESC#CCNc1cc(C)c(F)cc1C
InChIInChI=1S/C11H12FN/c1-4-5-13-11-7-8(2)10(12)6-9(11)3/h1,6-7,13H,5H2,2-3H3
InChIKeyFVSPMECBBSFFDY-UHFFFAOYSA-N
MW177.22 g/mol
LogP2.49
Rot. Bonds2

About 4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline

4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline (PubChem CID 130735585) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline.

Molecular Properties

Compound Name4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline
PubChem CID130735585
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline
SMILESC#CCNc1cc(C)c(F)cc1C
InChIInChI=1S/C11H12FN/c1-4-5-13-11-7-8(2)10(12)6-9(11)3/h1,6-7,13H,5H2,2-3H3
InChIKeyFVSPMECBBSFFDY-UHFFFAOYSA-N
XLogP2.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline?
The IUPAC name of 4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline (CID 130735585) is 4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline.
What is the SMILES notation for 4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline?
The canonical SMILES for 4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline is C#CCNc1cc(C)c(F)cc1C.
What is the InChIKey of 4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline?
The InChIKey is FVSPMECBBSFFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-4-5-13-11-7-8(2)10(12)6-9(11)3/h1,6-7,13H,5H2,2-3H3.
What are the key properties of 4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline?
4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline has a molecular weight of 177.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline is sourced from PubChem (CID 130735585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).