4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline

C13H20ClFN2 — CID 19739597

IUPAC4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline
SMILESCC(C)N(Cc1cc(N)c(F)cc1Cl)C(C)C
InChIInChI=1S/C13H20ClFN2/c1-8(2)17(9(3)4)7-10-5-13(16)12(15)6-11(10)14/h5-6,8-9H,7,16H2,1-4H3
InChIKeyVJJJDHJVDBFRIX-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.68
Rot. Bonds4

About 4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline

4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline (PubChem CID 19739597) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is 4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline
PubChem CID19739597
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC Name4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline
SMILESCC(C)N(Cc1cc(N)c(F)cc1Cl)C(C)C
InChIInChI=1S/C13H20ClFN2/c1-8(2)17(9(3)4)7-10-5-13(16)12(15)6-11(10)14/h5-6,8-9H,7,16H2,1-4H3
InChIKeyVJJJDHJVDBFRIX-UHFFFAOYSA-N
XLogP3.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.68
H-Bond Donors ≤ 51
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-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline?
The IUPAC name of 4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline (CID 19739597) is 4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline.
What is the SMILES notation for 4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline?
The canonical SMILES for 4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline is CC(C)N(Cc1cc(N)c(F)cc1Cl)C(C)C.
What is the InChIKey of 4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline?
The InChIKey is VJJJDHJVDBFRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-8(2)17(9(3)4)7-10-5-13(16)12(15)6-11(10)14/h5-6,8-9H,7,16H2,1-4H3.
What are the key properties of 4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline?
4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline has a molecular weight of 258.77 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[di(propan-2-yl)amino]methyl]-2-fluoroaniline is sourced from PubChem (CID 19739597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).