4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine

C13H18ClFN2O — CID 114115081

IUPAC4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1cc(F)c(Cl)cc1N)C1CCOCC1
InChIInChI=1S/C13H18ClFN2O/c1-8(9-2-4-18-5-3-9)17-13-7-11(15)10(14)6-12(13)16/h6-9,17H,2-5,16H2,1H3
InChIKeyKDHCETOGVKTBMB-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.29
Rot. Bonds3

About 4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine

4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine (PubChem CID 114115081) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine
PubChem CID114115081
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1cc(F)c(Cl)cc1N)C1CCOCC1
InChIInChI=1S/C13H18ClFN2O/c1-8(9-2-4-18-5-3-9)17-13-7-11(15)10(14)6-12(13)16/h6-9,17H,2-5,16H2,1H3
InChIKeyKDHCETOGVKTBMB-UHFFFAOYSA-N
XLogP3.29
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.29
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-bromo-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine
CID 89287580
2-fluoro-N-[1-(oxan-4-yl)ethyl]aniline
CID 115921631
4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine
CID 114115072
N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769034
4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine
CID 114107283
4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine
CID 83027020
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679738
2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol
CID 66077415
5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile
CID 103768392
5-fluoro-N-[1-(oxan-4-yl)ethyl]pyrimidin-2-amine
CID 103826213
4-chloro-1-N-cyclopentyl-5-fluorobenzene-1,2-diamine
CID 66077964

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine (CID 114115081) is 4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine is CC(Nc1cc(F)c(Cl)cc1N)C1CCOCC1.
What is the InChIKey of 4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine?
The InChIKey is KDHCETOGVKTBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-8(9-2-4-18-5-3-9)17-13-7-11(15)10(14)6-12(13)16/h6-9,17H,2-5,16H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine has a molecular weight of 272.75 g/mol, XLogP of 3.29, 3 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-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 114115081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).