1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea

C11H11FN2O — CID 122467421

IUPAC1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1cccc(CF)c1
InChIInChI=1S/C11H11FN2O/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h1,3-5,7H,6,8H2,(H2,13,14,15)
InChIKeyMVMCXRWEOVLJJJ-UHFFFAOYSA-N
MW206.22 g/mol
LogP1.91
Rot. Bonds3

About 1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea

1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea (PubChem CID 122467421) has the molecular formula C11H11FN2O and a molecular weight of 206.22 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea
PubChem CID122467421
Molecular FormulaC11H11FN2O
Molecular Weight206.22 g/mol
Exact Mass206.09
IUPAC Name1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1cccc(CF)c1
InChIInChI=1S/C11H11FN2O/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h1,3-5,7H,6,8H2,(H2,13,14,15)
InChIKeyMVMCXRWEOVLJJJ-UHFFFAOYSA-N
XLogP1.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea
CID 57404353
2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate
CID 90254396
3-acetamido-N-prop-2-ynylbenzamide
CID 30601137
1-(2,3-dichlorophenyl)-3-prop-2-ynylurea
CID 97180602
2-[(3-ethylphenyl)carbamoylamino]acetamide
CID 144801383
2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
CID 80555782
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(fluoromethyl)phenyl]urea
CID 168892356
2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid
CID 65350091
1-[3-(methoxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 113224218
1-[3-(2-aminoethyl)phenyl]-3-[(2,6-dichlorophenyl)methyl]urea
CID 66941489
1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea
CID 90887035
1-[3-(chloromethyl)phenyl]-3-methylurea
CID 141126220

Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea (CID 122467421) is 1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea is C#CCNC(=O)Nc1cccc(CF)c1.
What is the InChIKey of 1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea?
The InChIKey is MVMCXRWEOVLJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h1,3-5,7H,6,8H2,(H2,13,14,15).
What are the key properties of 1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea?
1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea has a molecular weight of 206.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea is sourced from PubChem (CID 122467421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).