1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea

C13H19F9N2O5 — CID 143166081

IUPAC1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NC(COCC(F)(F)F)(COCC(F)(F)F)COCC(F)(F)F
InChIInChI=1S/C13H19F9N2O5/c14-11(15,16)6-27-3-10(4-28-7-12(17,18)19,5-29-8-13(20,21)22)24-9(26)23-1-2-25/h25H,1-8H2,(H2,23,24,26)
InChIKeyQFUOEZGQHAZDEF-UHFFFAOYSA-N
MW454.29 g/mol
LogP1.75
Rot. Bonds12

About 1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea

1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea (PubChem CID 143166081) has the molecular formula C13H19F9N2O5 and a molecular weight of 454.29 g/mol. Its IUPAC name is 1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea
PubChem CID143166081
Molecular FormulaC13H19F9N2O5
Molecular Weight454.29 g/mol
Exact Mass454.12
IUPAC Name1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NC(COCC(F)(F)F)(COCC(F)(F)F)COCC(F)(F)F
InChIInChI=1S/C13H19F9N2O5/c14-11(15,16)6-27-3-10(4-28-7-12(17,18)19,5-29-8-13(20,21)22)24-9(26)23-1-2-25/h25H,1-8H2,(H2,23,24,26)
InChIKeyQFUOEZGQHAZDEF-UHFFFAOYSA-N
XLogP1.75
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxyethyl)-3-(3,3,3-trifluoropropyl)urea
CID 111474094
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113223589
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63832295
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87034535
1-(2-hydroxyethyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 47237417
3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide
CID 101204314
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 111430125
2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 21097608
1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110894292

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea (CID 143166081) is 1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea is O=C(NCCO)NC(COCC(F)(F)F)(COCC(F)(F)F)COCC(F)(F)F.
What is the InChIKey of 1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is QFUOEZGQHAZDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F9N2O5/c14-11(15,16)6-27-3-10(4-28-7-12(17,18)19,5-29-8-13(20,21)22)24-9(26)23-1-2-25/h25H,1-8H2,(H2,23,24,26).
What are the key properties of 1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea?
1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 454.29 g/mol, XLogP of 1.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propan-2-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 143166081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).