1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O2 — CID 111430125

IUPAC1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CC)(CO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-3-8(4-2,6-15)14-7(16)13-5-9(10,11)12/h15H,3-6H2,1-2H3,(H2,13,14,16)
InChIKeyUIOGAGBQPMWYBF-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.40
Rot. Bonds5

About 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 111430125) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID111430125
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CC)(CO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-3-8(4-2,6-15)14-7(16)13-5-9(10,11)12/h15H,3-6H2,1-2H3,(H2,13,14,16)
InChIKeyUIOGAGBQPMWYBF-UHFFFAOYSA-N
XLogP1.40
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(hydroxymethyl)pentan-3-ylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 62517442
N-[3-(hydroxymethyl)pentan-3-yl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 79261786
1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 113245448
1-(1-hydroxy-2-phenylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115619743
1-cyclopentyl-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 79493195
1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea
CID 90317695
2-(ethylamino)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62521058
2-(aminomethyl)-2-ethyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
CID 107865773
1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
CID 71398266
methyl 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoate
CID 113463047
[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
CID 54273301
4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003041

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 111430125) is 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea is CCC(CC)(CO)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UIOGAGBQPMWYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-3-8(4-2,6-15)14-7(16)13-5-9(10,11)12/h15H,3-6H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 111430125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).