1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol

C11H13ClF3N3O — CID 151891097

IUPAC1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
SMILESOC1CCCN(c2nc(Cl)ncc2C(F)(F)F)CC1
InChIInChI=1S/C11H13ClF3N3O/c12-10-16-6-8(11(13,14)15)9(17-10)18-4-1-2-7(19)3-5-18/h6-7,19H,1-5H2
InChIKeySQTFIRKFIPNKSD-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.50
Rot. Bonds1

About 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol

1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol (PubChem CID 151891097) has the molecular formula C11H13ClF3N3O and a molecular weight of 295.69 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
PubChem CID151891097
Molecular FormulaC11H13ClF3N3O
Molecular Weight295.69 g/mol
Exact Mass295.07
IUPAC Name1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
SMILESOC1CCCN(c2nc(Cl)ncc2C(F)(F)F)CC1
InChIInChI=1S/C11H13ClF3N3O/c12-10-16-6-8(11(13,14)15)9(17-10)18-4-1-2-7(19)3-5-18/h6-7,19H,1-5H2
InChIKeySQTFIRKFIPNKSD-UHFFFAOYSA-N
XLogP2.50
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol
CID 164630413
(4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol
CID 164631175
(4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol
CID 164633400
(4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol
CID 164640981
1-(5-(Trifluoromethyl)pyrimidin-2-yl)piperidin-4-ol
CID 57708429
(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
CID 131984695
(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
CID 131985352
1-[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
CID 131985372
Ethane;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
CID 145380210
[1-[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]-3-fluoroazetidin-3-yl]methanol
CID 150203312
(3S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ol
CID 156349516
(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ol
CID 156349526

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol (CID 151891097) is 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol is OC1CCCN(c2nc(Cl)ncc2C(F)(F)F)CC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
The InChIKey is SQTFIRKFIPNKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O/c12-10-16-6-8(11(13,14)15)9(17-10)18-4-1-2-7(19)3-5-18/h6-7,19H,1-5H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol has a molecular weight of 295.69 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol is sourced from PubChem (CID 151891097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).