1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea

C7H13F3N2O — CID 115590961

IUPAC1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea
SMILESCN(C)C(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C7H13F3N2O/c1-11(2)6(13)12(3)5-4-7(8,9)10/h4-5H2,1-3H3
InChIKeyWKQGVRYKMRRBFA-UHFFFAOYSA-N
MW198.19 g/mol
LogP1.55
Rot. Bonds2

About 1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea

1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea (PubChem CID 115590961) has the molecular formula C7H13F3N2O and a molecular weight of 198.19 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea
PubChem CID115590961
Molecular FormulaC7H13F3N2O
Molecular Weight198.19 g/mol
Exact Mass198.10
IUPAC Name1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea
SMILESCN(C)C(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C7H13F3N2O/c1-11(2)6(13)12(3)5-4-7(8,9)10/h4-5H2,1-3H3
InChIKeyWKQGVRYKMRRBFA-UHFFFAOYSA-N
XLogP1.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Butyl-1-(trifluoromethyl)urea
CID 21511699
1,1-Bis(2,2,3,4,4,4-hexafluorobutyl)-3,3-dimethylurea
CID 53677313
1,1,3-Tris(2,2,3,4,4,4-hexafluorobutyl)-3-methylurea
CID 53677921
1,3-Bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea
CID 54140561
1-(2,2,3,4,4,4-Hexafluorobutyl)-1,3,3-trimethylurea
CID 54196179
1-(Difluoromethyl)-1-ethylurea
CID 87181884
1-(Difluoromethyl)-1-propylurea
CID 87440781
1-Propyl-1-(trifluoromethyl)urea
CID 87440798
1-Butan-2-yl-1-(difluoromethyl)urea
CID 87440991
1-Butan-2-yl-1-(trifluoromethyl)urea
CID 87440995
1-Butyl-1-(difluoromethyl)urea
CID 87441129
1,1,3-Trimethyl-3-(2,2,2-trifluoroethyl)urea
CID 115629626

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea (CID 115590961) is 1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea is CN(C)C(=O)N(C)CCC(F)(F)F.
What is the InChIKey of 1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is WKQGVRYKMRRBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O/c1-11(2)6(13)12(3)5-4-7(8,9)10/h4-5H2,1-3H3.
What are the key properties of 1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea?
1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 198.19 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 115590961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).