4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid

C13H15Cl2NO2 — CID 112753567

IUPAC4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H15Cl2NO2/c14-11-6-5-10(7-12(11)15)16-9-3-1-8(2-4-9)13(17)18/h5-9,16H,1-4H2,(H,17,18)
InChIKeyLSEWASDOLBFFST-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.05
Rot. Bonds3

About 4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid

4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid (PubChem CID 112753567) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
PubChem CID112753567
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H15Cl2NO2/c14-11-6-5-10(7-12(11)15)16-9-3-1-8(2-4-9)13(17)18/h5-9,16H,1-4H2,(H,17,18)
InChIKeyLSEWASDOLBFFST-UHFFFAOYSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-(3,4-dichlorophenyl)cyclohexane-1,4-diamine
CID 79724276
3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid
CID 66032184
cyclopropanecarboxylic acid;3,4-dichloroaniline
CID 70417782
N-(3,4-dichlorophenyl)-4-methylcycloheptan-1-amine
CID 65080891
2-chloro-5-(cyclohexylamino)benzoic acid
CID 43736277
4-[(6,7-dichloroquinoxalin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 122060005
4-[[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230221
4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029796
N-cyclopropyl-N'-(3,4-dichlorophenyl)oxamide
CID 2193894
4-[(7-chloroquinolin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 122059980
4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid
CID 122035055
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 122030519

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid (CID 112753567) is 4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is LSEWASDOLBFFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c14-11-6-5-10(7-12(11)15)16-9-3-1-8(2-4-9)13(17)18/h5-9,16H,1-4H2,(H,17,18).
What are the key properties of 4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid?
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 288.17 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 112753567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).