1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea

C14H18FN3O — CID 54922971

IUPAC1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc(C#CCN)cc1F
InChIInChI=1S/C14H18FN3O/c1-14(2,3)18-13(19)17-12-7-6-10(5-4-8-16)9-11(12)15/h6-7,9H,8,16H2,1-3H3,(H2,17,18,19)
InChIKeyRXHVRDLECRRUIK-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.06
Rot. Bonds1

About 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea

1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea (PubChem CID 54922971) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea
PubChem CID54922971
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc(C#CCN)cc1F
InChIInChI=1S/C14H18FN3O/c1-14(2,3)18-13(19)17-12-7-6-10(5-4-8-16)9-11(12)15/h6-7,9H,8,16H2,1-3H3,(H2,17,18,19)
InChIKeyRXHVRDLECRRUIK-UHFFFAOYSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]urea
CID 60814279
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea
CID 62698555
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002393
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2-hydroxybenzamide
CID 60804128
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]furan-3-carboxamide
CID 60804299
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,2-oxazole-5-carboxamide
CID 60804103
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide
CID 60804116
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide
CID 80594944
4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene
CID 60813948
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 62804364
tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate
CID 170474056
1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propylurea
CID 54923015

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea?
The IUPAC name of 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea (CID 54922971) is 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea?
The canonical SMILES for 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea is CC(C)(C)NC(=O)Nc1ccc(C#CCN)cc1F.
What is the InChIKey of 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea?
The InChIKey is RXHVRDLECRRUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-14(2,3)18-13(19)17-12-7-6-10(5-4-8-16)9-11(12)15/h6-7,9H,8,16H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea?
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea has a molecular weight of 263.32 g/mol, XLogP of 2.06, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea is sourced from PubChem (CID 54922971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).