1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea

C7H11F3N2O — CID 115578521

IUPAC1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CC1)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c8-7(9,10)4-12-6(13)11-3-5-1-2-5/h5H,1-4H2,(H2,11,12,13)
InChIKeyIHITXVDFCMKBTK-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.26
Rot. Bonds3

About 1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea

1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115578521) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115578521
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CC1)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c8-7(9,10)4-12-6(13)11-3-5-1-2-5/h5H,1-4H2,(H2,11,12,13)
InChIKeyIHITXVDFCMKBTK-UHFFFAOYSA-N
XLogP1.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(Cyclopropylmethyl)urea
CID 9547713
1-(2-Methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115575963
1,3-Bis(2,3,3-trifluoropropyl)urea
CID 22005457
1-Butyl-3-(trifluoromethyl)urea
CID 53881696
1-Propyl-3-(2,2,2-trifluoroethyl)urea
CID 54195899
4,4,4-Trifluorobutylurea
CID 79037549
1,3-Bis(3,3,3-trifluoropropyl)urea
CID 88225145
1-Methyl-3-[1-(trifluoromethyl)cyclopropyl]urea
CID 89147730
1-Butyl-3-(2,2,2-trifluoroethyl)urea
CID 115569836
1-(2,2-Difluorocyclopropyl)-3-methylurea
CID 118332583
1-(2,2-Difluorocyclopropyl)-3-propan-2-ylurea
CID 121429580
1-Cyclopropyl-3-(2,2,2-trifluoroethyl)urea
CID 121599079

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 115578521) is 1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC1CC1)NCC(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IHITXVDFCMKBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c8-7(9,10)4-12-6(13)11-3-5-1-2-5/h5H,1-4H2,(H2,11,12,13).
What are the key properties of 1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 196.17 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115578521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).