4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline

C12H17ClFN — CID 146377179

IUPAC4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline
SMILESCN(C)c1cc(F)c(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-12(2,3)11-9(13)6-8(15(4)5)7-10(11)14/h6-7H,1-5H3
InChIKeyHNPQOMUOLAKLHU-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.84
Rot. Bonds1

About 4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline

4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline (PubChem CID 146377179) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline.

Molecular Properties

Compound Name4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline
PubChem CID146377179
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline
SMILESCN(C)c1cc(F)c(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-12(2,3)11-9(13)6-8(15(4)5)7-10(11)14/h6-7H,1-5H3
InChIKeyHNPQOMUOLAKLHU-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

MAT2A inhibitor 4
CID 60141313
4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline
CID 91938021
Phenethylamine, 2-chloro-4-dimethylamino-alpha-methyl-, dihydrochloride
CID 3043609
Fla 365
CID 72777
Benzenamine, 4,4'-[(2-chlorophenyl)methylene]bis[N,N-dimethyl-
CID 170535
4-(2-Aminobutyl)-3-chloro-N,N-dimethylaniline--hydrogen chloride (1/2)
CID 3043629
Phenethylamine, 2-chloro-alpha,alpha-dimethyl-4-dimethylamino-, dihydrochloride, hydrate
CID 3057518
3-chloro-N,4-dimethylaniline
CID 20616113
3-chloro-4-[(E)-inden-1-ylidenemethyl]-N,N-dimethylaniline
CID 6165561
N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine
CID 3051649
4-(2-amino-2-methylpropyl)-3-chloro-N,N-dimethylaniline
CID 3057519
3-chloro-N,N-dimethyl-4-(trifluoromethyl)aniline
CID 23135566

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline?
The IUPAC name of 4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline (CID 146377179) is 4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline.
What is the SMILES notation for 4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline?
The canonical SMILES for 4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline is CN(C)c1cc(F)c(C(C)(C)C)c(Cl)c1.
What is the InChIKey of 4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline?
The InChIKey is HNPQOMUOLAKLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-12(2,3)11-9(13)6-8(15(4)5)7-10(11)14/h6-7H,1-5H3.
What are the key properties of 4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline?
4-tert-butyl-3-chloro-5-fluoro-N,N-dimethylaniline has a molecular weight of 229.73 g/mol, XLogP of 3.84, 1 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-5-fluoro-N,N-dimethylaniline is sourced from PubChem (CID 146377179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).