4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine

C12H16ClFN2O — CID 114088992

IUPAC4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(F)c(Cl)cc1NCC1CCCOC1
InChIInChI=1S/C12H16ClFN2O/c13-9-4-12(11(15)5-10(9)14)16-6-8-2-1-3-17-7-8/h4-5,8,16H,1-3,6-7,15H2
InChIKeyUUBJALUIXPFYGH-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.90
Rot. Bonds3

About 4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine

4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine (PubChem CID 114088992) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
PubChem CID114088992
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(F)c(Cl)cc1NCC1CCCOC1
InChIInChI=1S/C12H16ClFN2O/c13-9-4-12(11(15)5-10(9)14)16-6-8-2-1-3-17-7-8/h4-5,8,16H,1-3,6-7,15H2
InChIKeyUUBJALUIXPFYGH-UHFFFAOYSA-N
XLogP2.90
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.90
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

6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63739309
5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline
CID 63740223
4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 66079185
2,6-dichloro-N-(oxan-3-ylmethyl)aniline
CID 65469527
3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 103050953
2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
CID 43191026
4-amino-N,N-dimethyl-3-(oxan-3-ylmethylamino)benzenesulfonamide
CID 82899863
3,5,6-trichloro-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 102750873
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine
CID 80813012
5-chloro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine
CID 80813611

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine (CID 114088992) is 4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine is Nc1cc(F)c(Cl)cc1NCC1CCCOC1.
What is the InChIKey of 4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is UUBJALUIXPFYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c13-9-4-12(11(15)5-10(9)14)16-6-8-2-1-3-17-7-8/h4-5,8,16H,1-3,6-7,15H2.
What are the key properties of 4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 258.72 g/mol, XLogP of 2.90, 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-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 114088992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).