(6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea

C10H13FN2O — CID 163975649

IUPAC(6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea
SMILESCC1=CC=C(CNC(N)=O)CC(F)=C1
InChIInChI=1S/C10H13FN2O/c1-7-2-3-8(5-9(11)4-7)6-13-10(12)14/h2-4H,5-6H2,1H3,(H3,12,13,14)
InChIKeySTWJLMAQESKWJU-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.78
Rot. Bonds2

About (6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea

(6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea (PubChem CID 163975649) has the molecular formula C10H13FN2O and a molecular weight of 196.22 g/mol. Its IUPAC name is (6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea.

Molecular Properties

Compound Name(6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea
PubChem CID163975649
Molecular FormulaC10H13FN2O
Molecular Weight196.22 g/mol
Exact Mass196.10
IUPAC Name(6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea
SMILESCC1=CC=C(CNC(N)=O)CC(F)=C1
InChIInChI=1S/C10H13FN2O/c1-7-2-3-8(5-9(11)4-7)6-13-10(12)14/h2-4H,5-6H2,1H3,(H3,12,13,14)
InChIKeySTWJLMAQESKWJU-UHFFFAOYSA-N
XLogP1.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(6-Fluoro-3-methylidenehepta-4,6-dien-2-yl)urea
CID 123389312
1-(4-Ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea
CID 123404972
(3-Fluoro-6-methylidenecyclohexa-2,4-dien-1-yl)urea
CID 123540131
N-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]formamide
CID 126690292
[(2Z)-3-fluoro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]urea
CID 142108318
(6-Fluorocyclohexa-1,5-dien-1-yl)methylurea
CID 144293774
N-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]formamide
CID 143389094
Cyclohexa-1,5-dien-1-ylmethylurea
CID 18766888
2-Ethylhepta-2,4-dienylurea
CID 89030350
[(4Z,6Z)-3-methylideneocta-4,6-dienyl]urea
CID 89058335
1-(Cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea
CID 89168612
Cyclohepta-1,3,5-trien-1-ylmethylurea
CID 126663001

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea?
The IUPAC name of (6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea (CID 163975649) is (6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea.
What is the SMILES notation for (6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea?
The canonical SMILES for (6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea is CC1=CC=C(CNC(N)=O)CC(F)=C1.
What is the InChIKey of (6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea?
The InChIKey is STWJLMAQESKWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O/c1-7-2-3-8(5-9(11)4-7)6-13-10(12)14/h2-4H,5-6H2,1H3,(H3,12,13,14).
What are the key properties of (6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea?
(6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea has a molecular weight of 196.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea is sourced from PubChem (CID 163975649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).