3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea

C14H17FN2O — CID 108867664

IUPAC3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O/c1-3-9-17(10-4-2)14(18)16-11-12-5-7-13(15)8-6-12/h3-8H,1-2,9-11H2,(H,16,18)
InChIKeyRTAJJXAPSHJVQS-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.71
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea

3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea (PubChem CID 108867664) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
PubChem CID108867664
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O/c1-3-9-17(10-4-2)14(18)16-11-12-5-7-13(15)8-6-12/h3-8H,1-2,9-11H2,(H,16,18)
InChIKeyRTAJJXAPSHJVQS-UHFFFAOYSA-N
XLogP2.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108899227
3-[(4-methoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108868165
1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
CID 3851579
3-[(4-ethoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108884391
1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-1-prop-2-enylurea
CID 111424142
N-(4-fluorophenyl)-4-[[[methyl(prop-2-enyl)carbamoyl]amino]methyl]benzamide
CID 91650026
2-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275689
3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)urea
CID 44756384
N-[(4-fluorophenyl)methyl]-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
CID 113148070
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
3-[(2-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108897654
N-[(4-chlorophenyl)methyl]-N',N'-bis(prop-2-enyl)oxamide
CID 108507708

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea (CID 108867664) is 3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea is C=CCN(CC=C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea?
The InChIKey is RTAJJXAPSHJVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-3-9-17(10-4-2)14(18)16-11-12-5-7-13(15)8-6-12/h3-8H,1-2,9-11H2,(H,16,18).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea?
3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea has a molecular weight of 248.30 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea is sourced from PubChem (CID 108867664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).