4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine

C12H16ClFN2O — CID 114107283

IUPAC4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine
SMILESCC1CC(Nc2cc(F)c(Cl)cc2N)CCO1
InChIInChI=1S/C12H16ClFN2O/c1-7-4-8(2-3-17-7)16-12-6-10(14)9(13)5-11(12)15/h5-8,16H,2-4,15H2,1H3
InChIKeyFTTGSDNOAYWOCV-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.04
Rot. Bonds2

About 4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine (PubChem CID 114107283) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine
PubChem CID114107283
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine
SMILESCC1CC(Nc2cc(F)c(Cl)cc2N)CCO1
InChIInChI=1S/C12H16ClFN2O/c1-7-4-8(2-3-17-7)16-12-6-10(14)9(13)5-11(12)15/h5-8,16H,2-4,15H2,1H3
InChIKeyFTTGSDNOAYWOCV-UHFFFAOYSA-N
XLogP3.04
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.04
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-cyclopentyl-5-fluorobenzene-1,2-diamine
CID 66077964
4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine
CID 83027020
N-(2-bromo-3-chlorophenyl)-2-methyloxan-4-amine
CID 103478032
4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine
CID 114115081
4-chloro-1-N-(3-ethyl-2-methylcyclopentyl)-5-fluorobenzene-1,2-diamine
CID 66077665
2-amino-5-[(2-methyloxan-4-yl)amino]pyridine-4-carboxylic acid
CID 114195487
N-(2,6-difluoro-3-methylphenyl)-2-methyloxan-4-amine
CID 82818303
4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine
CID 114122397
5-chloro-N-(2-methyloxan-4-yl)pyrimidin-2-amine
CID 103889202
3-fluoro-N-[(2S,4S)-2-methyloxan-4-yl]pyridin-2-amine
CID 129411560
5-chloro-4-fluoro-2-(2-methylmorpholin-4-yl)aniline
CID 66076593
(2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine
CID 125141031

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine (CID 114107283) is 4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine is CC1CC(Nc2cc(F)c(Cl)cc2N)CCO1.
What is the InChIKey of 4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine?
The InChIKey is FTTGSDNOAYWOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-7-4-8(2-3-17-7)16-12-6-10(14)9(13)5-11(12)15/h5-8,16H,2-4,15H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine has a molecular weight of 258.72 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 114107283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).