1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid

C13H13Cl2F2NO2 — CID 106702444

IUPAC1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESNc1c(Cl)cc(Cl)cc1C1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C13H13Cl2F2NO2/c14-7-5-8(10(18)9(15)6-7)12(11(19)20)1-3-13(16,17)4-2-12/h5-6H,1-4,18H2,(H,19,20)
InChIKeySSNQGYKZTXAPDC-UHFFFAOYSA-N
MW324.15 g/mol
LogP4.11
Rot. Bonds2

About 1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid

1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 106702444) has the molecular formula C13H13Cl2F2NO2 and a molecular weight of 324.15 g/mol. Its IUPAC name is 1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID106702444
Molecular FormulaC13H13Cl2F2NO2
Molecular Weight324.15 g/mol
Exact Mass323.03
IUPAC Name1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESNc1c(Cl)cc(Cl)cc1C1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C13H13Cl2F2NO2/c14-7-5-8(10(18)9(15)6-7)12(11(19)20)1-3-13(16,17)4-2-12/h5-6H,1-4,18H2,(H,19,20)
InChIKeySSNQGYKZTXAPDC-UHFFFAOYSA-N
XLogP4.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate
CID 101780191
2-[(2,6-Dichlorophenyl)-amino-phenyl]acetic acid
CID 156613200
3-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 123716862
2-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 154151290
2-(2-Amino-3-chlorophenyl)-2,2-difluoroacetic acid
CID 166132500
Azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate
CID 166132502
2-(2-Amino-3,6-dichlorophenyl)-2,2-difluoroacetic acid
CID 166132510
2-(2-Amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid
CID 166132529
Lithium;2-(2-amino-5-chlorophenyl)-2,2-difluoroacetic acid;hydride
CID 174219263
2-(2-Amino-3,5-dichlorophenyl)-2,2-difluoroacetic acid;azane
CID 174219272
3-[4-(2-Amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid
CID 175132631
2-(2-Amino-5-chlorophenyl)-2,2-difluoroacetic acid
CID 70313620

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid (CID 106702444) is 1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid is Nc1c(Cl)cc(Cl)cc1C1(C(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is SSNQGYKZTXAPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F2NO2/c14-7-5-8(10(18)9(15)6-7)12(11(19)20)1-3-13(16,17)4-2-12/h5-6H,1-4,18H2,(H,19,20).
What are the key properties of 1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 324.15 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 106702444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).