3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane

C12H17ClFN — CID 177009618

IUPAC3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane
SMILESCC.Cc1cc(N)c(F)c(Cl)c1C1CC1
InChIInChI=1S/C10H11ClFN.C2H6/c1-5-4-7(13)10(12)9(11)8(5)6-2-3-6;1-2/h4,6H,2-3,13H2,1H3;1-2H3
InChIKeyYMMUQBUPQOGZIM-UHFFFAOYSA-N
MW229.73 g/mol
LogP4.27
Rot. Bonds1

About 3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane

3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane (PubChem CID 177009618) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane.

Molecular Properties

Compound Name3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane
PubChem CID177009618
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane
SMILESCC.Cc1cc(N)c(F)c(Cl)c1C1CC1
InChIInChI=1S/C10H11ClFN.C2H6/c1-5-4-7(13)10(12)9(11)8(5)6-2-3-6;1-2/h4,6H,2-3,13H2,1H3;1-2H3
InChIKeyYMMUQBUPQOGZIM-UHFFFAOYSA-N
XLogP4.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane?
The IUPAC name of 3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane (CID 177009618) is 3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane.
What is the SMILES notation for 3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane?
The canonical SMILES for 3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane is CC.Cc1cc(N)c(F)c(Cl)c1C1CC1.
What is the InChIKey of 3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane?
The InChIKey is YMMUQBUPQOGZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN.C2H6/c1-5-4-7(13)10(12)9(11)8(5)6-2-3-6;1-2/h4,6H,2-3,13H2,1H3;1-2H3.
What are the key properties of 3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane?
3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane has a molecular weight of 229.73 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyclopropyl-2-fluoro-5-methylaniline;ethane is sourced from PubChem (CID 177009618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).