1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol

C13H16F6N4O — CID 2738586

IUPAC1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(CN1CCCN(c2nccc(C(F)(F)F)n2)CC1)C(F)(F)F
InChIInChI=1S/C13H16F6N4O/c14-12(15,16)9-2-3-20-11(21-9)23-5-1-4-22(6-7-23)8-10(24)13(17,18)19/h2-3,10,24H,1,4-8H2
InChIKeyQHWWTFUEEAUNIZ-UHFFFAOYSA-N
MW358.29 g/mol
LogP1.93
Rot. Bonds3

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

1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 2738586) has the molecular formula C13H16F6N4O and a molecular weight of 358.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol
PubChem CID2738586
Molecular FormulaC13H16F6N4O
Molecular Weight358.29 g/mol
Exact Mass358.12
IUPAC Name1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(CN1CCCN(c2nccc(C(F)(F)F)n2)CC1)C(F)(F)F
InChIInChI=1S/C13H16F6N4O/c14-12(15,16)9-2-3-20-11(21-9)23-5-1-4-22(6-7-23)8-10(24)13(17,18)19/h2-3,10,24H,1,4-8H2
InChIKeyQHWWTFUEEAUNIZ-UHFFFAOYSA-N
XLogP1.93
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol (CID 2738586) is 1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol is OC(CN1CCCN(c2nccc(C(F)(F)F)n2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is QHWWTFUEEAUNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N4O/c14-12(15,16)9-2-3-20-11(21-9)23-5-1-4-22(6-7-23)8-10(24)13(17,18)19/h2-3,10,24H,1,4-8H2.
What are the key properties of 1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 358.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 2738586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).