N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline

C17H21F2N3 — CID 118934109

IUPACN-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline
SMILESCC(C)N(N)C(CNc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H21F2N3/c1-12(2)22(20)17(13-3-5-14(18)6-4-13)11-21-16-9-7-15(19)8-10-16/h3-10,12,17,21H,11,20H2,1-2H3
InChIKeyDKUDBHRSHSMESV-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.70
Rot. Bonds6

About N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline

N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline (PubChem CID 118934109) has the molecular formula C17H21F2N3 and a molecular weight of 305.37 g/mol. Its IUPAC name is N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline
PubChem CID118934109
Molecular FormulaC17H21F2N3
Molecular Weight305.37 g/mol
Exact Mass305.17
IUPAC NameN-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline
SMILESCC(C)N(N)C(CNc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H21F2N3/c1-12(2)22(20)17(13-3-5-14(18)6-4-13)11-21-16-9-7-15(19)8-10-16/h3-10,12,17,21H,11,20H2,1-2H3
InChIKeyDKUDBHRSHSMESV-UHFFFAOYSA-N
XLogP3.70
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline?
The IUPAC name of N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline (CID 118934109) is N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline.
What is the SMILES notation for N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline?
The canonical SMILES for N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline is CC(C)N(N)C(CNc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline?
The InChIKey is DKUDBHRSHSMESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3/c1-12(2)22(20)17(13-3-5-14(18)6-4-13)11-21-16-9-7-15(19)8-10-16/h3-10,12,17,21H,11,20H2,1-2H3.
What are the key properties of N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline?
N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline has a molecular weight of 305.37 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[amino(propan-2-yl)amino]-2-(4-fluorophenyl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 118934109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).