1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol

C15H20F4N2O — CID 2738632

IUPAC1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(CN1CCCN(Cc2ccc(F)cc2)CC1)C(F)(F)F
InChIInChI=1S/C15H20F4N2O/c16-13-4-2-12(3-5-13)10-20-6-1-7-21(9-8-20)11-14(22)15(17,18)19/h2-5,14,22H,1,6-11H2
InChIKeyYFPNVBUBQINOKO-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.26
Rot. Bonds4

About 1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol

1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 2738632) has the molecular formula C15H20F4N2O and a molecular weight of 320.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
PubChem CID2738632
Molecular FormulaC15H20F4N2O
Molecular Weight320.33 g/mol
Exact Mass320.15
IUPAC Name1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(CN1CCCN(Cc2ccc(F)cc2)CC1)C(F)(F)F
InChIInChI=1S/C15H20F4N2O/c16-13-4-2-12(3-5-13)10-20-6-1-7-21(9-8-20)11-14(22)15(17,18)19/h2-5,14,22H,1,6-11H2
InChIKeyYFPNVBUBQINOKO-UHFFFAOYSA-N
XLogP2.26
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol (CID 2738632) is 1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol is OC(CN1CCCN(Cc2ccc(F)cc2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is YFPNVBUBQINOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4N2O/c16-13-4-2-12(3-5-13)10-20-6-1-7-21(9-8-20)11-14(22)15(17,18)19/h2-5,14,22H,1,6-11H2.
What are the key properties of 1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 320.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 2738632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).