2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol

C14H20F3N3O — CID 107213915

IUPAC2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol
SMILESNc1ccc(N2CCCN(CCO)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O/c15-14(16,17)12-10-11(18)2-3-13(12)20-5-1-4-19(6-7-20)8-9-21/h2-3,10,21H,1,4-9,18H2
InChIKeyXWBKVLBVPCTPIP-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.79
Rot. Bonds3

About 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol

2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107213915) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107213915
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol
SMILESNc1ccc(N2CCCN(CCO)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O/c15-14(16,17)12-10-11(18)2-3-13(12)20-5-1-4-19(6-7-20)8-9-21/h2-3,10,21H,1,4-9,18H2
InChIKeyXWBKVLBVPCTPIP-UHFFFAOYSA-N
XLogP1.79
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol (CID 107213915) is 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol is Nc1ccc(N2CCCN(CCO)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is XWBKVLBVPCTPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c15-14(16,17)12-10-11(18)2-3-13(12)20-5-1-4-19(6-7-20)8-9-21/h2-3,10,21H,1,4-9,18H2.
What are the key properties of 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 303.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107213915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).