7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid

C14H18ClFN2O3 — CID 61468600

IUPAC7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFN2O3/c15-11-7-6-10(9-12(11)16)18-14(21)17-8-4-2-1-3-5-13(19)20/h6-7,9H,1-5,8H2,(H,19,20)(H2,17,18,21)
InChIKeyAQNZNNRVIBCSRQ-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.64
Rot. Bonds8

About 7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid

7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid (PubChem CID 61468600) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is 7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
PubChem CID61468600
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFN2O3/c15-11-7-6-10(9-12(11)16)18-14(21)17-8-4-2-1-3-5-13(19)20/h6-7,9H,1-5,8H2,(H,19,20)(H2,17,18,21)
InChIKeyAQNZNNRVIBCSRQ-UHFFFAOYSA-N
XLogP3.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
CID 61189558
5-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 82848581
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
CID 83079136

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid?
The IUPAC name of 7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid (CID 61468600) is 7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid.
What is the SMILES notation for 7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid?
The canonical SMILES for 7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid is O=C(O)CCCCCCNC(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid?
The InChIKey is AQNZNNRVIBCSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c15-11-7-6-10(9-12(11)16)18-14(21)17-8-4-2-1-3-5-13(19)20/h6-7,9H,1-5,8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid?
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid has a molecular weight of 316.76 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid is sourced from PubChem (CID 61468600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).