3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol

C10H13ClFNO2 — CID 168594510

IUPAC3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
SMILESCc1c(F)ccc(NCC(O)CO)c1Cl
InChIInChI=1S/C10H13ClFNO2/c1-6-8(12)2-3-9(10(6)11)13-4-7(15)5-14/h2-3,7,13-15H,4-5H2,1H3
InChIKeyWKSWEEORWGWUAC-UHFFFAOYSA-N
MW233.67 g/mol
LogP1.55
Rot. Bonds4

About 3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol

3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol (PubChem CID 168594510) has the molecular formula C10H13ClFNO2 and a molecular weight of 233.67 g/mol. Its IUPAC name is 3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
PubChem CID168594510
Molecular FormulaC10H13ClFNO2
Molecular Weight233.67 g/mol
Exact Mass233.06
IUPAC Name3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
SMILESCc1c(F)ccc(NCC(O)CO)c1Cl
InChIInChI=1S/C10H13ClFNO2/c1-6-8(12)2-3-9(10(6)11)13-4-7(15)5-14/h2-3,7,13-15H,4-5H2,1H3
InChIKeyWKSWEEORWGWUAC-UHFFFAOYSA-N
XLogP1.55
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-3-(2-chloro-4-fluoro-3-methylanilino)propan-2-ol
CID 168640198
3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate
CID 168594161
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
CID 168594543
3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol
CID 168593942
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
CID 168638658
3-(2,6-difluoro-3-methylanilino)propane-1,2-diol
CID 82850159
3-(2-fluoro-5-methylsulfonylanilino)propane-1,2-diol
CID 168593347

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol?
The IUPAC name of 3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol (CID 168594510) is 3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol?
The canonical SMILES for 3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol is Cc1c(F)ccc(NCC(O)CO)c1Cl.
What is the InChIKey of 3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol?
The InChIKey is WKSWEEORWGWUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO2/c1-6-8(12)2-3-9(10(6)11)13-4-7(15)5-14/h2-3,7,13-15H,4-5H2,1H3.
What are the key properties of 3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol?
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol has a molecular weight of 233.67 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol is sourced from PubChem (CID 168594510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).