1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol

C12H15ClF3N3O — CID 107405843

IUPAC1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15ClF3N3O/c1-11(20)3-2-5-19(6-4-11)9-7-8(13)17-10(18-9)12(14,15)16/h7,20H,2-6H2,1H3
InChIKeyQZVWDVSKUVJEJR-UHFFFAOYSA-N
MW309.72 g/mol
LogP2.89
Rot. Bonds1

About 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol

1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol (PubChem CID 107405843) has the molecular formula C12H15ClF3N3O and a molecular weight of 309.72 g/mol. Its IUPAC name is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol
PubChem CID107405843
Molecular FormulaC12H15ClF3N3O
Molecular Weight309.72 g/mol
Exact Mass309.09
IUPAC Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15ClF3N3O/c1-11(20)3-2-5-19(6-4-11)9-7-8(13)17-10(18-9)12(14,15)16/h7,20H,2-6H2,1H3
InChIKeyQZVWDVSKUVJEJR-UHFFFAOYSA-N
XLogP2.89
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 106766891
2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
CID 138550216
2-[(3S,4R)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
CID 138550217
2-[(4R)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
CID 138550218
2-[1-(6-Chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
CID 156493784
2-[(4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
CID 169689236
1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane
CID 106767816
4-Chloro-6-[4-(methoxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
CID 106767862
1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-ethylazepane
CID 106767883
1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propylazepane
CID 106767884
1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane
CID 106767887
3-[[[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pentan-3-ol
CID 106767938

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol?
The IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol (CID 107405843) is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol is CC1(O)CCCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol?
The InChIKey is QZVWDVSKUVJEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O/c1-11(20)3-2-5-19(6-4-11)9-7-8(13)17-10(18-9)12(14,15)16/h7,20H,2-6H2,1H3.
What are the key properties of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol?
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol has a molecular weight of 309.72 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol is sourced from PubChem (CID 107405843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).