3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

C17H25FN2O2 — CID 111424205

IUPAC3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC(c1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C17H25FN2O2/c1-5-10-20(11-12-21)16(22)19-15(17(2,3)4)13-6-8-14(18)9-7-13/h5-9,15,21H,1,10-12H2,2-4H3,(H,19,22)
InChIKeyAVRWQDXIGALAPL-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.10
Rot. Bonds6

About 3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111424205) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111424205
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC(c1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C17H25FN2O2/c1-5-10-20(11-12-21)16(22)19-15(17(2,3)4)13-6-8-14(18)9-7-13/h5-9,15,21H,1,10-12H2,2-4H3,(H,19,22)
InChIKeyAVRWQDXIGALAPL-UHFFFAOYSA-N
XLogP3.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424240
3-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]-1,1-bis(prop-2-enyl)urea
CID 95758302
1-(2-hydroxyethyl)-3-propan-2-yl-1-prop-2-enylurea
CID 115633504
3-[1-(3-fluorophenyl)propan-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111426948
(2R)-2-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-3-methylbutanoic acid
CID 104869582
3-(2-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423941
3-[1-(furan-2-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424113
3-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,1-bis(prop-2-enyl)urea
CID 95327051
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-oxobutanamide
CID 61249393
3-[(4-chlorophenyl)-cyclobutylmethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424309
3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423625
1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438333

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111424205) is 3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)NC(c1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of 3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is AVRWQDXIGALAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-5-10-20(11-12-21)16(22)19-15(17(2,3)4)13-6-8-14(18)9-7-13/h5-9,15,21H,1,10-12H2,2-4H3,(H,19,22).
What are the key properties of 3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 308.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111424205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).