5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine

C14H17ClFN3S — CID 103553180

IUPAC5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine
SMILESCc1ccc(CC(C)Nc2c(N)cc(N)c(Cl)c2F)s1
InChIInChI=1S/C14H17ClFN3S/c1-7(5-9-4-3-8(2)20-9)19-14-11(18)6-10(17)12(15)13(14)16/h3-4,6-7,19H,5,17-18H2,1-2H3
InChIKeyBICJSNWTYLXCDN-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.06
Rot. Bonds4

About 5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine (PubChem CID 103553180) has the molecular formula C14H17ClFN3S and a molecular weight of 313.83 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine
PubChem CID103553180
Molecular FormulaC14H17ClFN3S
Molecular Weight313.83 g/mol
Exact Mass313.08
IUPAC Name5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine
SMILESCc1ccc(CC(C)Nc2c(N)cc(N)c(Cl)c2F)s1
InChIInChI=1S/C14H17ClFN3S/c1-7(5-9-4-3-8(2)20-9)19-14-11(18)6-10(17)12(15)13(14)16/h3-4,6-7,19H,5,17-18H2,1-2H3
InChIKeyBICJSNWTYLXCDN-UHFFFAOYSA-N
XLogP4.06
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.06
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

2,6-dichloro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,4-diamine
CID 106890474
3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol
CID 103553394
5-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103552842
5-chloro-6-fluoro-1-N-(1-thiophen-2-ylethyl)benzene-1,2,4-triamine
CID 103552680
2-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]aniline
CID 66416923
2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]propane-1,2-diamine
CID 103390068
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid
CID 79835082
5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine
CID 103552855
4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 114271108
4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one
CID 114438732
(2R)-1-(5-methylthiophen-2-yl)propan-2-amine
CID 18656698
1-(5-methylthiophen-2-yl)propan-2-ol
CID 13111508

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine (CID 103553180) is 5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine is Cc1ccc(CC(C)Nc2c(N)cc(N)c(Cl)c2F)s1.
What is the InChIKey of 5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine?
The InChIKey is BICJSNWTYLXCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3S/c1-7(5-9-4-3-8(2)20-9)19-14-11(18)6-10(17)12(15)13(14)16/h3-4,6-7,19H,5,17-18H2,1-2H3.
What are the key properties of 5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine has a molecular weight of 313.83 g/mol, XLogP of 4.06, 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-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 103553180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).