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

C12H16ClFN2O — CID 66079185

IUPAC4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1NCCC1CCCO1
InChIInChI=1S/C12H16ClFN2O/c13-9-6-11(15)12(7-10(9)14)16-4-3-8-2-1-5-17-8/h6-8,16H,1-5,15H2
InChIKeyZIKJEWJEKFLUMA-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.04
Rot. Bonds4

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

4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 66079185) 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-(oxolan-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
PubChem CID66079185
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1NCCC1CCCO1
InChIInChI=1S/C12H16ClFN2O/c13-9-6-11(15)12(7-10(9)14)16-4-3-8-2-1-5-17-8/h6-8,16H,1-5,15H2
InChIKeyZIKJEWJEKFLUMA-UHFFFAOYSA-N
XLogP3.04
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 63598542
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61125686
4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 114088992
4-amino-N-methyl-3-[2-(oxolan-2-yl)ethylamino]benzamide
CID 63357269
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
4-bromo-2,6-difluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65467440
2-methyl-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 63062740
2-bromo-5-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975818
4-fluoro-3-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181207
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
2,6-dichloro-4-fluoro-N-[3-(oxolan-2-yl)propyl]aniline
CID 83079283

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine (CID 66079185) is 4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine is Nc1cc(Cl)c(F)cc1NCCC1CCCO1.
What is the InChIKey of 4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is ZIKJEWJEKFLUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c13-9-6-11(15)12(7-10(9)14)16-4-3-8-2-1-5-17-8/h6-8,16H,1-5,15H2.
What are the key properties of 4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 258.72 g/mol, XLogP of 3.04, 4 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-(oxolan-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 66079185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).