3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine

C7H6ClF3N2O — CID 118807866

IUPAC3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine
SMILESNc1cc(OC(F)(F)F)cc(Cl)c1N
InChIInChI=1S/C7H6ClF3N2O/c8-4-1-3(14-7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
InChIKeyXJGNPXXQMIKELE-UHFFFAOYSA-N
MW226.59 g/mol
LogP2.40
Rot. Bonds1

About 3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine

3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine (PubChem CID 118807866) has the molecular formula C7H6ClF3N2O and a molecular weight of 226.59 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine
PubChem CID118807866
Molecular FormulaC7H6ClF3N2O
Molecular Weight226.59 g/mol
Exact Mass226.01
IUPAC Name3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine
SMILESNc1cc(OC(F)(F)F)cc(Cl)c1N
InChIInChI=1S/C7H6ClF3N2O/c8-4-1-3(14-7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
InChIKeyXJGNPXXQMIKELE-UHFFFAOYSA-N
XLogP2.40
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.59
LogP ≤ 52.40
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

2-(aminomethyl)-6-chloro-4-(trifluoromethoxy)aniline
CID 119001858
2-amino-6-chloro-4-(trifluoromethoxy)benzamide
CID 119001912
2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline
CID 90344335
[3-amino-2-chloro-5-(trifluoromethoxy)phenyl]methanol
CID 131260902
2,6-dibromo-4-(trifluoromethoxy)aniline
CID 2736797
2,6-dichloro-4-(trifluoromethoxy)benzenediazonium tetrafluoroborate
CID 87286976
1,2-dibromo-3-chloro-5-(trifluoromethoxy)benzene
CID 171006403
3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine
CID 89404596
N'-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropanimidamide
CID 22617151
2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 172676629
2-[3-amino-2-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134655883
2-amino-4-(trifluoromethoxy)benzenethiol
CID 154381732

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine?
The IUPAC name of 3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine (CID 118807866) is 3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine is Nc1cc(OC(F)(F)F)cc(Cl)c1N.
What is the InChIKey of 3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine?
The InChIKey is XJGNPXXQMIKELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O/c8-4-1-3(14-7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2.
What are the key properties of 3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine?
3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine has a molecular weight of 226.59 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine is sourced from PubChem (CID 118807866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).