5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine

C14H17ClFN3S — CID 103552855

IUPAC5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine
SMILESCCCC(Nc1c(N)cc(N)c(Cl)c1F)c1cccs1
InChIInChI=1S/C14H17ClFN3S/c1-2-4-10(11-5-3-6-20-11)19-14-9(18)7-8(17)12(15)13(14)16/h3,5-7,10,19H,2,4,17-18H2,1H3
InChIKeyIPFWQPUKKKBUCW-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.66
Rot. Bonds5

About 5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine (PubChem CID 103552855) 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-thiophen-2-ylbutyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine
PubChem CID103552855
Molecular FormulaC14H17ClFN3S
Molecular Weight313.83 g/mol
Exact Mass313.08
IUPAC Name5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine
SMILESCCCC(Nc1c(N)cc(N)c(Cl)c1F)c1cccs1
InChIInChI=1S/C14H17ClFN3S/c1-2-4-10(11-5-3-6-20-11)19-14-9(18)7-8(17)12(15)13(14)16/h3,5-7,10,19H,2,4,17-18H2,1H3
InChIKeyIPFWQPUKKKBUCW-UHFFFAOYSA-N
XLogP4.66
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.66
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-6-fluoro-1-N-(1-thiophen-2-ylethyl)benzene-1,2,4-triamine
CID 103552680
5-methyl-2-N-(1-thiophen-2-ylbutyl)pyridine-2,3-diamine
CID 66279967
2-(difluoromethyl)-1-N-(1-thiophen-2-ylbutyl)benzene-1,4-diamine
CID 63734265
6-chloro-4,5-dimethyl-N-(1-thiophen-2-ylbutyl)pyridazin-3-amine
CID 63271983
2,5-dimethyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-4,6-diamine
CID 80808300
3,5-dichloro-6-hydrazinyl-N-(1-thiophen-2-ylbutyl)pyridin-2-amine
CID 102761807
N-(2-fluoroethyl)-1-thiophen-2-ylbutan-1-amine
CID 80695322
3-N-(1-thiophen-2-ylbutyl)pyrazine-2,3-diamine
CID 102984016
3,5-dichloro-2-N-methyl-6-N-(1-thiophen-2-ylbutyl)pyridine-2,6-diamine
CID 102757081
N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 114487528
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047
3-methyl-2-N-(1-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 115550269

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine (CID 103552855) is 5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine is CCCC(Nc1c(N)cc(N)c(Cl)c1F)c1cccs1.
What is the InChIKey of 5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine?
The InChIKey is IPFWQPUKKKBUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3S/c1-2-4-10(11-5-3-6-20-11)19-14-9(18)7-8(17)12(15)13(14)16/h3,5-7,10,19H,2,4,17-18H2,1H3.
What are the key properties of 5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine has a molecular weight of 313.83 g/mol, XLogP of 4.66, 5 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-thiophen-2-ylbutyl)benzene-1,2,4-triamine is sourced from PubChem (CID 103552855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).