3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline

C16H23ClFN3 — CID 142373202

IUPAC3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
SMILESCN1CCC2(CC1)CCN(c1c(F)cc(N)cc1Cl)CC2
InChIInChI=1S/C16H23ClFN3/c1-20-6-2-16(3-7-20)4-8-21(9-5-16)15-13(17)10-12(19)11-14(15)18/h10-11H,2-9,19H2,1H3
InChIKeyHZNOGJPWULREFM-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.37
Rot. Bonds1

About 3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline

3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline (PubChem CID 142373202) has the molecular formula C16H23ClFN3 and a molecular weight of 311.83 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
PubChem CID142373202
Molecular FormulaC16H23ClFN3
Molecular Weight311.83 g/mol
Exact Mass311.16
IUPAC Name3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
SMILESCN1CCC2(CC1)CCN(c1c(F)cc(N)cc1Cl)CC2
InChIInChI=1S/C16H23ClFN3/c1-20-6-2-16(3-7-20)4-8-21(9-5-16)15-13(17)10-12(19)11-14(15)18/h10-11H,2-9,19H2,1H3
InChIKeyHZNOGJPWULREFM-UHFFFAOYSA-N
XLogP3.37
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline?
The IUPAC name of 3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline (CID 142373202) is 3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline.
What is the SMILES notation for 3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline?
The canonical SMILES for 3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline is CN1CCC2(CC1)CCN(c1c(F)cc(N)cc1Cl)CC2.
What is the InChIKey of 3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline?
The InChIKey is HZNOGJPWULREFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3/c1-20-6-2-16(3-7-20)4-8-21(9-5-16)15-13(17)10-12(19)11-14(15)18/h10-11H,2-9,19H2,1H3.
What are the key properties of 3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline?
3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline has a molecular weight of 311.83 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline is sourced from PubChem (CID 142373202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).