4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine

C14H21ClFN3 — CID 103553442

IUPAC4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine
SMILESCC(C)(C)C1CCN(c2c(N)cc(N)c(Cl)c2F)C1
InChIInChI=1S/C14H21ClFN3/c1-14(2,3)8-4-5-19(7-8)13-10(18)6-9(17)11(15)12(13)16/h6,8H,4-5,7,17-18H2,1-3H3
InChIKeyCNNLDBPDAXCYBY-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.52
Rot. Bonds1

About 4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine

4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine (PubChem CID 103553442) has the molecular formula C14H21ClFN3 and a molecular weight of 285.79 g/mol. Its IUPAC name is 4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine
PubChem CID103553442
Molecular FormulaC14H21ClFN3
Molecular Weight285.79 g/mol
Exact Mass285.14
IUPAC Name4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine
SMILESCC(C)(C)C1CCN(c2c(N)cc(N)c(Cl)c2F)C1
InChIInChI=1S/C14H21ClFN3/c1-14(2,3)8-4-5-19(7-8)13-10(18)6-9(17)11(15)12(13)16/h6,8H,4-5,7,17-18H2,1-3H3
InChIKeyCNNLDBPDAXCYBY-UHFFFAOYSA-N
XLogP3.52
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylpiperidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine
CID 103552997
1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 103553396
4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine
CID 103552889
1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol
CID 103553332
5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline
CID 114048327
4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine
CID 103553073
4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-fluorobenzene-1,3-diamine
CID 103553095
4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline
CID 115554840
4-(3-tert-butylpyrrolidin-1-yl)-2-chloro-6-methylpyrimidin-5-amine
CID 114043961
3-tert-butyl-1-(3-tert-butyl-5-fluorophenyl)pyrrolidine
CID 170651647
5-bromo-2-(3-tert-butylpyrrolidin-1-yl)-3-fluoropyridine
CID 104925342
1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 103552707

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine?
The IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine (CID 103553442) is 4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine is CC(C)(C)C1CCN(c2c(N)cc(N)c(Cl)c2F)C1.
What is the InChIKey of 4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine?
The InChIKey is CNNLDBPDAXCYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3/c1-14(2,3)8-4-5-19(7-8)13-10(18)6-9(17)11(15)12(13)16/h6,8H,4-5,7,17-18H2,1-3H3.
What are the key properties of 4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine?
4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine has a molecular weight of 285.79 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 103553442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).