2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid

C11H13ClFNO4 — CID 168638584

IUPAC2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NCC(O)CCl)cc1F
InChIInChI=1S/C11H13ClFNO4/c1-18-10-2-7(11(16)17)9(3-8(10)13)14-5-6(15)4-12/h2-3,6,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyZJPRGWKOHHZCQA-UHFFFAOYSA-N
MW277.68 g/mol
LogP1.54
Rot. Bonds6

About 2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid

2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid (PubChem CID 168638584) has the molecular formula C11H13ClFNO4 and a molecular weight of 277.68 g/mol. Its IUPAC name is 2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
PubChem CID168638584
Molecular FormulaC11H13ClFNO4
Molecular Weight277.68 g/mol
Exact Mass277.05
IUPAC Name2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NCC(O)CCl)cc1F
InChIInChI=1S/C11H13ClFNO4/c1-18-10-2-7(11(16)17)9(3-8(10)13)14-5-6(15)4-12/h2-3,6,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyZJPRGWKOHHZCQA-UHFFFAOYSA-N
XLogP1.54
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
CID 168636336
5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide
CID 168640651
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate
CID 168640097
methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
1-chloro-3-(2-fluoro-4-methoxyanilino)propan-2-ol
CID 168636517
ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
CID 142222360
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 168640663

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid?
The IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid (CID 168638584) is 2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(NCC(O)CCl)cc1F.
What is the InChIKey of 2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid?
The InChIKey is ZJPRGWKOHHZCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4/c1-18-10-2-7(11(16)17)9(3-8(10)13)14-5-6(15)4-12/h2-3,6,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid?
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid has a molecular weight of 277.68 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 168638584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).