(3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol

C9H11ClF3N3O — CID 170340875

IUPAC(3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESC[C@@H](CCO)Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C9H11ClF3N3O/c1-5(2-3-17)15-7-6(9(11,12)13)4-14-8(10)16-7/h4-5,17H,2-3H2,1H3,(H,14,15,16)/t5-/m0/s1
InChIKeyMENJMVWBEPTENV-YFKPBYRVSA-N
MW269.65 g/mol
LogP2.33
Rot. Bonds4

About (3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol

(3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 170340875) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is (3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
PubChem CID170340875
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC Name(3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESC[C@@H](CCO)Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C9H11ClF3N3O/c1-5(2-3-17)15-7-6(9(11,12)13)4-14-8(10)16-7/h4-5,17H,2-3H2,1H3,(H,14,15,16)/t5-/m0/s1
InChIKeyMENJMVWBEPTENV-YFKPBYRVSA-N
XLogP2.33
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of (3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol (CID 170340875) is (3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for (3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for (3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol is C[C@@H](CCO)Nc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of (3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is MENJMVWBEPTENV-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c1-5(2-3-17)15-7-6(9(11,12)13)4-14-8(10)16-7/h4-5,17H,2-3H2,1H3,(H,14,15,16)/t5-/m0/s1.
What are the key properties of (3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
(3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 269.65 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 170340875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).