1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid

C11H9Cl2FN2O3 — CID 107576432

IUPAC1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cc(Cl)c(F)c(Cl)c1)NC1(C(=O)O)CC1
InChIInChI=1S/C11H9Cl2FN2O3/c12-6-3-5(4-7(13)8(6)14)15-10(19)16-11(1-2-11)9(17)18/h3-4H,1-2H2,(H,17,18)(H2,15,16,19)
InChIKeyPWUZFVUNWGLTFE-UHFFFAOYSA-N
MW307.11 g/mol
LogP2.87
Rot. Bonds3

About 1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid

1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 107576432) has the molecular formula C11H9Cl2FN2O3 and a molecular weight of 307.11 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
PubChem CID107576432
Molecular FormulaC11H9Cl2FN2O3
Molecular Weight307.11 g/mol
Exact Mass306.00
IUPAC Name1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cc(Cl)c(F)c(Cl)c1)NC1(C(=O)O)CC1
InChIInChI=1S/C11H9Cl2FN2O3/c12-6-3-5(4-7(13)8(6)14)15-10(19)16-11(1-2-11)9(17)18/h3-4H,1-2H2,(H,17,18)(H2,15,16,19)
InChIKeyPWUZFVUNWGLTFE-UHFFFAOYSA-N
XLogP2.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61468561
1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81164066
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 113364175
1-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81162784
1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270
1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid
CID 65464806
1-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61199392
1-[(4-fluoro-3-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 62813931
(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841588
1-[(2-chloro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107627959
1-amino-N-(3,5-dichloro-4-fluorophenyl)cyclopentane-1-carboxamide
CID 107574361
1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107809312

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid (CID 107576432) is 1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid is O=C(Nc1cc(Cl)c(F)c(Cl)c1)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is PWUZFVUNWGLTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN2O3/c12-6-3-5(4-7(13)8(6)14)15-10(19)16-11(1-2-11)9(17)18/h3-4H,1-2H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 307.11 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107576432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).