1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea

C14H17FN2O2 — CID 65435681

IUPAC1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C14H17FN2O2/c1-10(2)16-14(19)17-12-7-6-11(13(15)9-12)5-3-4-8-18/h6-7,9-10,18H,4,8H2,1-2H3,(H2,16,17,19)
InChIKeyPEWLNNXYISBQIW-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.09
Rot. Bonds3

About 1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea

1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea (PubChem CID 65435681) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea
PubChem CID65435681
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C14H17FN2O2/c1-10(2)16-14(19)17-12-7-6-11(13(15)9-12)5-3-4-8-18/h6-7,9-10,18H,4,8H2,1-2H3,(H2,16,17,19)
InChIKeyPEWLNNXYISBQIW-UHFFFAOYSA-N
XLogP2.09
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.09
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

N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylbutanamide
CID 65436053
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 65435657
2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 65437630
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-3-propan-2-ylurea
CID 60803087
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]pyridine-4-carboxamide
CID 65435087
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 65437435
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide
CID 81330161
1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 65435292
methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 104780900
1-(4-ethoxy-3-fluorophenyl)-3-propan-2-ylurea
CID 47307419
1-(3-fluoro-4-propan-2-yloxyphenyl)-3-propan-2-ylurea
CID 110774555
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 65434100

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea (CID 65435681) is 1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(C#CCCO)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea?
The InChIKey is PEWLNNXYISBQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-10(2)16-14(19)17-12-7-6-11(13(15)9-12)5-3-4-8-18/h6-7,9-10,18H,4,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea?
1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea has a molecular weight of 264.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 65435681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).