1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol

C10H13ClFNO2 — CID 168636388

IUPAC1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
SMILESCOc1cc(NCC(O)CCl)ccc1F
InChIInChI=1S/C10H13ClFNO2/c1-15-10-4-7(2-3-9(10)12)13-6-8(14)5-11/h2-4,8,13-14H,5-6H2,1H3
InChIKeyZCLCINUCHFGIKV-UHFFFAOYSA-N
MW233.67 g/mol
LogP1.85
Rot. Bonds5

About 1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol

1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol (PubChem CID 168636388) has the molecular formula C10H13ClFNO2 and a molecular weight of 233.67 g/mol. Its IUPAC name is 1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
PubChem CID168636388
Molecular FormulaC10H13ClFNO2
Molecular Weight233.67 g/mol
Exact Mass233.06
IUPAC Name1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
SMILESCOc1cc(NCC(O)CCl)ccc1F
InChIInChI=1S/C10H13ClFNO2/c1-15-10-4-7(2-3-9(10)12)13-6-8(14)5-11/h2-4,8,13-14H,5-6H2,1H3
InChIKeyZCLCINUCHFGIKV-UHFFFAOYSA-N
XLogP1.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol
CID 168638664
methyl 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenoxy]acetate
CID 168637909
1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
CID 114839425
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide
CID 168637155
N-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168636880
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
1-(4-chloro-3-methoxyanilino)-3-methoxypropan-2-ol
CID 107621631
3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid
CID 103269167
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol (CID 168636388) is 1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol is COc1cc(NCC(O)CCl)ccc1F.
What is the InChIKey of 1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol?
The InChIKey is ZCLCINUCHFGIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO2/c1-15-10-4-7(2-3-9(10)12)13-6-8(14)5-11/h2-4,8,13-14H,5-6H2,1H3.
What are the key properties of 1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol?
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol has a molecular weight of 233.67 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol is sourced from PubChem (CID 168636388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).