5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine

C9H13ClFN3 — CID 103552489

IUPAC5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine
SMILESCC(C)Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C9H13ClFN3/c1-4(2)14-9-6(13)3-5(12)7(10)8(9)11/h3-4,14H,12-13H2,1-2H3
InChIKeyXBXBGNFCXXCZLD-UHFFFAOYSA-N
MW217.68 g/mol
LogP2.46
Rot. Bonds2

About 5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine (PubChem CID 103552489) has the molecular formula C9H13ClFN3 and a molecular weight of 217.68 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine
PubChem CID103552489
Molecular FormulaC9H13ClFN3
Molecular Weight217.68 g/mol
Exact Mass217.08
IUPAC Name5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine
SMILESCC(C)Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C9H13ClFN3/c1-4(2)14-9-6(13)3-5(12)7(10)8(9)11/h3-4,14H,12-13H2,1-2H3
InChIKeyXBXBGNFCXXCZLD-UHFFFAOYSA-N
XLogP2.46
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-Benzenediamine, 4-chloro-N1-ethyl-
CID 112845
4-Chloro-N~1~-(propan-2-yl)benzene-1,2-diamine
CID 2735745
2-Chloro-5-fluoro-4-piperazin-1-ylaniline
CID 19606804
6-chloro-N1-(propan-2-yl)benzene-1,2-diamine
CID 10702658
4-chloro-N1-ethylbenzene-1,2-diamine hydrochloride
CID 165820301
3,4-dichloro-2-N-cyclopropyl-5-fluorobenzene-1,2-diamine
CID 21664209
3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 28903778
3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 54109036
3-fluoro-4-N-propan-2-ylbenzene-1,2,4-triamine
CID 58118730
4-chloro-2-N-ethyl-5-fluorobenzene-1,2-diamine
CID 59177249
4-Chloro-N1-(3,3,3-trifluoropropyl)benzene-1,2-diamine
CID 63226205
4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66078158

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine (CID 103552489) is 5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine is CC(C)Nc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine?
The InChIKey is XBXBGNFCXXCZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3/c1-4(2)14-9-6(13)3-5(12)7(10)8(9)11/h3-4,14H,12-13H2,1-2H3.
What are the key properties of 5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine has a molecular weight of 217.68 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine is sourced from PubChem (CID 103552489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).