1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea

C9H8F6N4O — CID 138738964

IUPAC1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESNNC(=O)N(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8F6N4O/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)19(17)7(20)18-16/h1-3H,16-17H2,(H,18,20)
InChIKeyKAWLOMACLVBOHK-UHFFFAOYSA-N
MW302.18 g/mol
LogP1.99
Rot. Bonds1

About 1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea

1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea (PubChem CID 138738964) has the molecular formula C9H8F6N4O and a molecular weight of 302.18 g/mol. Its IUPAC name is 1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea
PubChem CID138738964
Molecular FormulaC9H8F6N4O
Molecular Weight302.18 g/mol
Exact Mass302.06
IUPAC Name1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESNNC(=O)N(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8F6N4O/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)19(17)7(20)18-16/h1-3H,16-17H2,(H,18,20)
InChIKeyKAWLOMACLVBOHK-UHFFFAOYSA-N
XLogP1.99
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-1-[3-[amino(carbamoyl)amino]-5-(trifluoromethyl)phenyl]urea
CID 174385419
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea
CID 90939077
1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine
CID 58868333
N-[3,5-bis(trifluoromethyl)phenyl]-N-methylhydroxylamine
CID 137418148
3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 68816668
N-[3,5-bis(trifluoromethyl)phenyl]-N-methylpropanamide
CID 58356050
3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide
CID 99942324
3-amino-5-(trifluoromethyl)benzohydrazide
CID 90020746
N-[3,5-bis(trifluoromethyl)phenyl]-N-ethenyl-3,5-bis(trifluoromethyl)aniline
CID 46221096
1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea
CID 22302786
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea
CID 87507304
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea (CID 138738964) is 1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea is NNC(=O)N(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea?
The InChIKey is KAWLOMACLVBOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N4O/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)19(17)7(20)18-16/h1-3H,16-17H2,(H,18,20).
What are the key properties of 1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea?
1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea has a molecular weight of 302.18 g/mol, XLogP of 1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 138738964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).