1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea

C9H18F3N3O — CID 115596646

IUPAC1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CCN(C)C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-7(4-5-15(2)3)14-8(16)13-6-9(10,11)12/h7H,4-6H2,1-3H3,(H2,13,14,16)
InChIKeyRYWCAVMVZJNDKS-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.19
Rot. Bonds5

About 1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea

1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115596646) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID115596646
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC Name1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CCN(C)C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-7(4-5-15(2)3)14-8(16)13-6-9(10,11)12/h7H,4-6H2,1-3H3,(H2,13,14,16)
InChIKeyRYWCAVMVZJNDKS-UHFFFAOYSA-N
XLogP1.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea (CID 115596646) is 1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea is CC(CCN(C)C)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RYWCAVMVZJNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-7(4-5-15(2)3)14-8(16)13-6-9(10,11)12/h7H,4-6H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 241.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115596646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).