6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid

C13H15Cl2FN2O3 — CID 107576493

IUPAC6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H15Cl2FN2O3/c14-9-6-8(7-10(15)12(9)16)18-13(21)17-5-3-1-2-4-11(19)20/h6-7H,1-5H2,(H,19,20)(H2,17,18,21)
InChIKeyQIONZYZRMITLGT-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.90
Rot. Bonds7

About 6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid

6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid (PubChem CID 107576493) has the molecular formula C13H15Cl2FN2O3 and a molecular weight of 337.18 g/mol. Its IUPAC name is 6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
PubChem CID107576493
Molecular FormulaC13H15Cl2FN2O3
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H15Cl2FN2O3/c14-9-6-8(7-10(15)12(9)16)18-13(21)17-5-3-1-2-4-11(19)20/h6-7H,1-5H2,(H,19,20)(H2,17,18,21)
InChIKeyQIONZYZRMITLGT-UHFFFAOYSA-N
XLogP3.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
CID 61189558
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
CID 83079136
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
CID 122078626
6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
CID 107627782
2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 107576471

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid (CID 107576493) is 6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid?
The InChIKey is QIONZYZRMITLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O3/c14-9-6-8(7-10(15)12(9)16)18-13(21)17-5-3-1-2-4-11(19)20/h6-7H,1-5H2,(H,19,20)(H2,17,18,21).
What are the key properties of 6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid?
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid has a molecular weight of 337.18 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107576493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).