4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine

C13H18ClFN2O — CID 83027020

IUPAC4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine
SMILESCC1(C)CC(Nc2cc(F)c(Cl)cc2N)CCO1
InChIInChI=1S/C13H18ClFN2O/c1-13(2)7-8(3-4-18-13)17-12-6-10(15)9(14)5-11(12)16/h5-6,8,17H,3-4,7,16H2,1-2H3
InChIKeyYMXOQAIINUXURE-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.43
Rot. Bonds2

About 4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine

4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine (PubChem CID 83027020) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine
PubChem CID83027020
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine
SMILESCC1(C)CC(Nc2cc(F)c(Cl)cc2N)CCO1
InChIInChI=1S/C13H18ClFN2O/c1-13(2)7-8(3-4-18-13)17-12-6-10(15)9(14)5-11(12)16/h5-6,8,17H,3-4,7,16H2,1-2H3
InChIKeyYMXOQAIINUXURE-UHFFFAOYSA-N
XLogP3.43
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.43
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-chloro-1-N-(2,2-dimethyloxan-4-yl)benzene-1,2-diamine
CID 83027979
4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine
CID 114107283
4-chloro-1-N-cyclopentyl-5-fluorobenzene-1,2-diamine
CID 66077964
2-amino-5-[(2,2-dimethyloxan-4-yl)amino]-4-fluorobenzamide
CID 83039019
N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine
CID 104722830
3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide
CID 83027581
1-N-(2,2-dimethyloxan-4-yl)-2-methylbenzene-1,4-diamine
CID 83028141
(4R)-N-(4-chlorophenyl)-2,2-dimethyloxan-4-amine
CID 40899638
1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine
CID 83027343
1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 83026930
N-(2,2-dimethyloxan-4-yl)-3,5,6-trifluoropyridin-2-amine
CID 114072659
4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine
CID 114115081

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine (CID 83027020) is 4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine is CC1(C)CC(Nc2cc(F)c(Cl)cc2N)CCO1.
What is the InChIKey of 4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine?
The InChIKey is YMXOQAIINUXURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-13(2)7-8(3-4-18-13)17-12-6-10(15)9(14)5-11(12)16/h5-6,8,17H,3-4,7,16H2,1-2H3.
What are the key properties of 4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine?
4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine has a molecular weight of 272.75 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 83027020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).