1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea

C10H19F3N2O2 — CID 100745843

IUPAC1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea
SMILESCC[C@@H](CO)NC(=O)NCC(C)(C)C(F)(F)F
InChIInChI=1S/C10H19F3N2O2/c1-4-7(5-16)15-8(17)14-6-9(2,3)10(11,12)13/h7,16H,4-6H2,1-3H3,(H2,14,15,17)/t7-/m0/s1
InChIKeyPLAGYNXRVMPFGZ-ZETCQYMHSA-N
MW256.27 g/mol
LogP1.64
Rot. Bonds5

About 1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea

1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea (PubChem CID 100745843) has the molecular formula C10H19F3N2O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea
PubChem CID100745843
Molecular FormulaC10H19F3N2O2
Molecular Weight256.27 g/mol
Exact Mass256.14
IUPAC Name1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea
SMILESCC[C@@H](CO)NC(=O)NCC(C)(C)C(F)(F)F
InChIInChI=1S/C10H19F3N2O2/c1-4-7(5-16)15-8(17)14-6-9(2,3)10(11,12)13/h7,16H,4-6H2,1-3H3,(H2,14,15,17)/t7-/m0/s1
InChIKeyPLAGYNXRVMPFGZ-ZETCQYMHSA-N
XLogP1.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea?
The IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea (CID 100745843) is 1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea.
What is the SMILES notation for 1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea?
The canonical SMILES for 1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea is CC[C@@H](CO)NC(=O)NCC(C)(C)C(F)(F)F.
What is the InChIKey of 1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea?
The InChIKey is PLAGYNXRVMPFGZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19F3N2O2/c1-4-7(5-16)15-8(17)14-6-9(2,3)10(11,12)13/h7,16H,4-6H2,1-3H3,(H2,14,15,17)/t7-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea?
1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea has a molecular weight of 256.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea is sourced from PubChem (CID 100745843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).