4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline

C13H19ClFN — CID 146377024

IUPAC4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline
SMILESCCN(C)c1cc(F)c(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-6-16(5)9-7-10(14)12(11(15)8-9)13(2,3)4/h7-8H,6H2,1-5H3
InChIKeyHBDLTKGRRGACNP-UHFFFAOYSA-N
MW243.75 g/mol
LogP4.23
Rot. Bonds2

About 4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline

4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline (PubChem CID 146377024) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline.

Molecular Properties

Compound Name4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline
PubChem CID146377024
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline
SMILESCCN(C)c1cc(F)c(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-6-16(5)9-7-10(14)12(11(15)8-9)13(2,3)4/h7-8H,6H2,1-5H3
InChIKeyHBDLTKGRRGACNP-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

MAT2A inhibitor 4
CID 60141313
Phenethylamine, 2-chloro-4-dimethylamino-alpha-methyl-, dihydrochloride
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Fla 365
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4-(2-Aminobutyl)-3-chloro-N,N-dimethylaniline--hydrogen chloride (1/2)
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CID 3051648
Phenethylamine, 2-chloro-alpha,alpha-dimethyl-4-dimethylamino-, dihydrochloride, hydrate
CID 3057518
2-Chloro-5-fluoro-4-pyrrolidin-1-ylbenzonitrile
CID 6486817
N2-(3-Chloro-4-methylphenyl)-N1,N1-diethyl-1,2-ethanediamine
CID 75648
3-chloro-4-[(E)-inden-1-ylidenemethyl]-N,N-dimethylaniline
CID 6165561
N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline
CID 3051647
N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine
CID 3051649
N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 3051651

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline?
The IUPAC name of 4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline (CID 146377024) is 4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline.
What is the SMILES notation for 4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline?
The canonical SMILES for 4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline is CCN(C)c1cc(F)c(C(C)(C)C)c(Cl)c1.
What is the InChIKey of 4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline?
The InChIKey is HBDLTKGRRGACNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-6-16(5)9-7-10(14)12(11(15)8-9)13(2,3)4/h7-8H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline?
4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline has a molecular weight of 243.75 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-chloro-N-ethyl-5-fluoro-N-methylaniline is sourced from PubChem (CID 146377024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).