1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea

C14H23FN2O — CID 137427175

IUPAC1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea
SMILESCCCC(CCC)NC(=O)NC1CC=CC=C1F
InChIInChI=1S/C14H23FN2O/c1-3-7-11(8-4-2)16-14(18)17-13-10-6-5-9-12(13)15/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
InChIKeyYNRKQESBJBRJGR-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.44
Rot. Bonds6

About 1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea

1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea (PubChem CID 137427175) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea.

Molecular Properties

Compound Name1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea
PubChem CID137427175
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Name1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea
SMILESCCCC(CCC)NC(=O)NC1CC=CC=C1F
InChIInChI=1S/C14H23FN2O/c1-3-7-11(8-4-2)16-14(18)17-13-10-6-5-9-12(13)15/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
InChIKeyYNRKQESBJBRJGR-UHFFFAOYSA-N
XLogP3.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea?
The IUPAC name of 1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea (CID 137427175) is 1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea.
What is the SMILES notation for 1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea?
The canonical SMILES for 1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea is CCCC(CCC)NC(=O)NC1CC=CC=C1F.
What is the InChIKey of 1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea?
The InChIKey is YNRKQESBJBRJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O/c1-3-7-11(8-4-2)16-14(18)17-13-10-6-5-9-12(13)15/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea?
1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea has a molecular weight of 254.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea is sourced from PubChem (CID 137427175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).