1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea

C15H17F6N3O — CID 123444664

IUPAC1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
SMILESNC1CC=CC(NC(=O)NC2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C1
InChIInChI=1S/C15H17F6N3O/c16-14(17,18)8-4-9(15(19,20)21)6-12(5-8)24-13(25)23-11-3-1-2-10(22)7-11/h1,3-5,10-12H,2,6-7,22H2,(H2,23,24,25)
InChIKeyHFQYQXNCPHQPMH-UHFFFAOYSA-N
MW369.31 g/mol
LogP3.08
Rot. Bonds2

About 1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea

1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea (PubChem CID 123444664) has the molecular formula C15H17F6N3O and a molecular weight of 369.31 g/mol. Its IUPAC name is 1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea.

Molecular Properties

Compound Name1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
PubChem CID123444664
Molecular FormulaC15H17F6N3O
Molecular Weight369.31 g/mol
Exact Mass369.13
IUPAC Name1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
SMILESNC1CC=CC(NC(=O)NC2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C1
InChIInChI=1S/C15H17F6N3O/c16-14(17,18)8-4-9(15(19,20)21)6-12(5-8)24-13(25)23-11-3-1-2-10(22)7-11/h1,3-5,10-12H,2,6-7,22H2,(H2,23,24,25)
InChIKeyHFQYQXNCPHQPMH-UHFFFAOYSA-N
XLogP3.08
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The IUPAC name of 1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea (CID 123444664) is 1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea.
What is the SMILES notation for 1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The canonical SMILES for 1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea is NC1CC=CC(NC(=O)NC2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C1.
What is the InChIKey of 1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The InChIKey is HFQYQXNCPHQPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6N3O/c16-14(17,18)8-4-9(15(19,20)21)6-12(5-8)24-13(25)23-11-3-1-2-10(22)7-11/h1,3-5,10-12H,2,6-7,22H2,(H2,23,24,25).
What are the key properties of 1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea has a molecular weight of 369.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea is sourced from PubChem (CID 123444664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).