N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide

C13H18ClF2N5O — CID 59109745

IUPACN-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide
SMILESCC(Nc1nc(NC=O)nc(C(F)(F)Cl)n1)C1CCCCC1
InChIInChI=1S/C13H18ClF2N5O/c1-8(9-5-3-2-4-6-9)18-12-20-10(13(14,15)16)19-11(21-12)17-7-22/h7-9H,2-6H2,1H3,(H2,17,18,19,20,21,22)
InChIKeyYJCIKPJSPRPESZ-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.11
Rot. Bonds6

About N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide

N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide (PubChem CID 59109745) has the molecular formula C13H18ClF2N5O and a molecular weight of 333.77 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide
PubChem CID59109745
Molecular FormulaC13H18ClF2N5O
Molecular Weight333.77 g/mol
Exact Mass333.12
IUPAC NameN-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide
SMILESCC(Nc1nc(NC=O)nc(C(F)(F)Cl)n1)C1CCCCC1
InChIInChI=1S/C13H18ClF2N5O/c1-8(9-5-3-2-4-6-9)18-12-20-10(13(14,15)16)19-11(21-12)17-7-22/h7-9H,2-6H2,1H3,(H2,17,18,19,20,21,22)
InChIKeyYJCIKPJSPRPESZ-UHFFFAOYSA-N
XLogP3.11
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-cyclohexylethylamino)-6-(1-fluoroethyl)-1,3,5-triazin-2-yl]formamide
CID 15477550
N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]propanamide
CID 15477551
N-[4-(1-cyclohexylethylamino)-6-(2-fluoropropan-2-yl)-1,3,5-triazin-2-yl]formamide
CID 15477555
6-[chloro(difluoro)methyl]-2-N-(1-cyclohexylethyl)-1,3,5-triazine-2,4-diamine
CID 15477563
N-[4-[[(1S)-1-cyclohexylethyl]amino]-6-[(1R)-1-fluoroethyl]-1,3,5-triazin-2-yl]formamide
CID 57107252
2-N-(1-cyclohexylethyl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
CID 59109746
N-[4-(1-cyclohexylethylamino)-6-(1-fluoroethyl)-1,3,5-triazin-2-yl]acetamide
CID 141998520

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide?
The IUPAC name of N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide (CID 59109745) is N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide?
The canonical SMILES for N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide is CC(Nc1nc(NC=O)nc(C(F)(F)Cl)n1)C1CCCCC1.
What is the InChIKey of N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide?
The InChIKey is YJCIKPJSPRPESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N5O/c1-8(9-5-3-2-4-6-9)18-12-20-10(13(14,15)16)19-11(21-12)17-7-22/h7-9H,2-6H2,1H3,(H2,17,18,19,20,21,22).
What are the key properties of N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide?
N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide has a molecular weight of 333.77 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methyl]-6-(1-cyclohexylethylamino)-1,3,5-triazin-2-yl]formamide is sourced from PubChem (CID 59109745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).