5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine

C15H17ClFN3O — CID 103552628

IUPAC5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine
SMILESCC(C)Oc1ccc(Nc2c(N)cc(N)c(Cl)c2F)cc1
InChIInChI=1S/C15H17ClFN3O/c1-8(2)21-10-5-3-9(4-6-10)20-15-12(19)7-11(18)13(16)14(15)17/h3-8,20H,18-19H2,1-2H3
InChIKeySITARQRGCBNJGY-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.17
Rot. Bonds4

About 5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine (PubChem CID 103552628) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine
PubChem CID103552628
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine
SMILESCC(C)Oc1ccc(Nc2c(N)cc(N)c(Cl)c2F)cc1
InChIInChI=1S/C15H17ClFN3O/c1-8(2)21-10-5-3-9(4-6-10)20-15-12(19)7-11(18)13(16)14(15)17/h3-8,20H,18-19H2,1-2H3
InChIKeySITARQRGCBNJGY-UHFFFAOYSA-N
XLogP4.17
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-N-(4-chloro-3-fluorophenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552819
4-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 29067640
4-fluoro-2-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 55067775
N-(4-chlorophenyl)-4-propan-2-yloxyaniline
CID 82535862
4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787150
5-fluoro-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 83736723
4-bromo-1-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 29067641
3-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 60789932
4-N-(2,6-difluoro-3-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83005350
4-N-(4-chlorophenyl)-2-methyl-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112878027
6-chloro-2-N-(4-propan-2-yloxyphenyl)-1,3,5-triazine-2,4-diamine
CID 80755806
2,5-dimethyl-4-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 80759444

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine (CID 103552628) is 5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine is CC(C)Oc1ccc(Nc2c(N)cc(N)c(Cl)c2F)cc1.
What is the InChIKey of 5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine?
The InChIKey is SITARQRGCBNJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-8(2)21-10-5-3-9(4-6-10)20-15-12(19)7-11(18)13(16)14(15)17/h3-8,20H,18-19H2,1-2H3.
What are the key properties of 5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine has a molecular weight of 309.77 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine is sourced from PubChem (CID 103552628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).