1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea

C10H17F3N2O — CID 163278871

IUPAC1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea
SMILESC=CC[C@H](CCC(F)(F)F)NC(=O)NCC
InChIInChI=1S/C10H17F3N2O/c1-3-5-8(6-7-10(11,12)13)15-9(16)14-4-2/h3,8H,1,4-7H2,2H3,(H2,14,15,16)/t8-/m1/s1
InChIKeyKBGJSJKIKMALKC-MRVPVSSYSA-N
MW238.25 g/mol
LogP2.59
Rot. Bonds6

About 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea

1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea (PubChem CID 163278871) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea
PubChem CID163278871
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea
SMILESC=CC[C@H](CCC(F)(F)F)NC(=O)NCC
InChIInChI=1S/C10H17F3N2O/c1-3-5-8(6-7-10(11,12)13)15-9(16)14-4-2/h3,8H,1,4-7H2,2H3,(H2,14,15,16)/t8-/m1/s1
InChIKeyKBGJSJKIKMALKC-MRVPVSSYSA-N
XLogP2.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-3,3-difluorocyclohexyl]-3-prop-2-enylurea
CID 164637432
1-Oct-2-enyl-3-(trifluoromethyl)urea
CID 54230568
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-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea
CID 167047213
1-(7,7-Difluorohept-1-en-4-yl)-3-ethylurea
CID 175926161

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea?
The IUPAC name of 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea (CID 163278871) is 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea?
The canonical SMILES for 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea is C=CC[C@H](CCC(F)(F)F)NC(=O)NCC.
What is the InChIKey of 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea?
The InChIKey is KBGJSJKIKMALKC-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-3-5-8(6-7-10(11,12)13)15-9(16)14-4-2/h3,8H,1,4-7H2,2H3,(H2,14,15,16)/t8-/m1/s1.
What are the key properties of 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea?
1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea has a molecular weight of 238.25 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea is sourced from PubChem (CID 163278871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).