1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea

C12H21F3N2O — CID 95317927

IUPAC1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC[C@@H](C)[C@H](C)N(C(=O)NCC(F)(F)F)C1CC1
InChIInChI=1S/C12H21F3N2O/c1-4-8(2)9(3)17(10-5-6-10)11(18)16-7-12(13,14)15/h8-10H,4-7H2,1-3H3,(H,16,18)/t8-,9+/m1/s1
InChIKeyKZGVZYHZKPOUNN-BDAKNGLRSA-N
MW266.31 g/mol
LogP3.16
Rot. Bonds5

About 1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea

1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 95317927) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID95317927
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC[C@@H](C)[C@H](C)N(C(=O)NCC(F)(F)F)C1CC1
InChIInChI=1S/C12H21F3N2O/c1-4-8(2)9(3)17(10-5-6-10)11(18)16-7-12(13,14)15/h8-10H,4-7H2,1-3H3,(H,16,18)/t8-,9+/m1/s1
InChIKeyKZGVZYHZKPOUNN-BDAKNGLRSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea (CID 95317927) is 1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea is CC[C@@H](C)[C@H](C)N(C(=O)NCC(F)(F)F)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KZGVZYHZKPOUNN-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-4-8(2)9(3)17(10-5-6-10)11(18)16-7-12(13,14)15/h8-10H,4-7H2,1-3H3,(H,16,18)/t8-,9+/m1/s1.
What are the key properties of 1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 266.31 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 95317927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).