1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea

C11H20F2N2O — CID 167047213

IUPAC1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea
SMILESC=CC[C@H](CCC(C)(F)F)NC(=O)NCC
InChIInChI=1S/C11H20F2N2O/c1-4-6-9(7-8-11(3,12)13)15-10(16)14-5-2/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16)/t9-/m1/s1
InChIKeyYKLLHZSBMRGHNR-SECBINFHSA-N
MW234.29 g/mol
LogP2.69
Rot. Bonds7

About 1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea

1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea (PubChem CID 167047213) has the molecular formula C11H20F2N2O and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea
PubChem CID167047213
Molecular FormulaC11H20F2N2O
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea
SMILESC=CC[C@H](CCC(C)(F)F)NC(=O)NCC
InChIInChI=1S/C11H20F2N2O/c1-4-6-9(7-8-11(3,12)13)15-10(16)14-5-2/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16)/t9-/m1/s1
InChIKeyYKLLHZSBMRGHNR-SECBINFHSA-N
XLogP2.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-3,3-difluorocyclohexyl]-3-prop-2-enylurea
CID 164637432
1-Pent-1-en-3-yl-3-(2,2,2-trifluoroethyl)urea
CID 156091404
1-Hex-1-en-3-yl-3-(2,2,2-trifluoroethyl)urea
CID 156091561
1-Ethyl-3-(1-fluoropent-4-en-2-yl)urea
CID 163278546
1-(7,7-Difluorooct-1-en-4-yl)-3-ethylurea;ethane
CID 163278702
1-(7,7-Difluorooct-1-en-4-yl)-3-ethylurea
CID 163278703
1-Ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea
CID 163278773
1-(6,6-Difluorohept-1-en-4-yl)-3-ethylurea;ethane
CID 163278862
1-(6,6-Difluorohept-1-en-4-yl)-3-ethylurea
CID 163278863
1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea
CID 163278871
1-(7,7-Difluorohept-1-en-4-yl)-3-ethylurea
CID 175926161
1-(3,3-Difluoropent-4-en-2-yl)-3-ethylurea
CID 175926188

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea?
The IUPAC name of 1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea (CID 167047213) is 1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea.
What is the SMILES notation for 1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea?
The canonical SMILES for 1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea is C=CC[C@H](CCC(C)(F)F)NC(=O)NCC.
What is the InChIKey of 1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea?
The InChIKey is YKLLHZSBMRGHNR-SECBINFHSA-N. The full InChI is InChI=1S/C11H20F2N2O/c1-4-6-9(7-8-11(3,12)13)15-10(16)14-5-2/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16)/t9-/m1/s1.
What are the key properties of 1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea?
1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea has a molecular weight of 234.29 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea is sourced from PubChem (CID 167047213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).