1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol

C16H25BrFNO2 — CID 107592126

IUPAC1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
SMILESCc1cc(F)c(Br)cc1NCC(O)COC(C)CC(C)C
InChIInChI=1S/C16H25BrFNO2/c1-10(2)5-12(4)21-9-13(20)8-19-16-7-14(17)15(18)6-11(16)3/h6-7,10,12-13,19-20H,5,8-9H2,1-4H3
InChIKeyGTHPNCBJOWHGSV-UHFFFAOYSA-N
MW362.28 g/mol
LogP4.12
Rot. Bonds8

About 1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol

1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol (PubChem CID 107592126) has the molecular formula C16H25BrFNO2 and a molecular weight of 362.28 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
PubChem CID107592126
Molecular FormulaC16H25BrFNO2
Molecular Weight362.28 g/mol
Exact Mass361.11
IUPAC Name1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
SMILESCc1cc(F)c(Br)cc1NCC(O)COC(C)CC(C)C
InChIInChI=1S/C16H25BrFNO2/c1-10(2)5-12(4)21-9-13(20)8-19-16-7-14(17)15(18)6-11(16)3/h6-7,10,12-13,19-20H,5,8-9H2,1-4H3
InChIKeyGTHPNCBJOWHGSV-UHFFFAOYSA-N
XLogP4.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-4-fluoro-2-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 107591853
1-(4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60899933
1-(5-bromo-4-fluoro-2-methylanilino)-3-ethoxypropan-2-ol
CID 107591894
1-(4-bromo-2-fluoroanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60897310
1-(5-chloro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60904275
5-bromo-4-fluoro-N-(2-methoxypropyl)-2-methylaniline
CID 107592069
1-(3-bromo-5-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 107583341
ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
CID 107591791
5-bromo-N-(2-ethylbutyl)-4-fluoro-2-methylaniline
CID 107591186
1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 82860837
1-(2-amino-5-bromo-4-fluoroanilino)-3-methoxypropan-2-ol
CID 116735989
1-(3-chloro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60898813

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol (CID 107592126) is 1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol is Cc1cc(F)c(Br)cc1NCC(O)COC(C)CC(C)C.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
The InChIKey is GTHPNCBJOWHGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFNO2/c1-10(2)5-12(4)21-9-13(20)8-19-16-7-14(17)15(18)6-11(16)3/h6-7,10,12-13,19-20H,5,8-9H2,1-4H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol has a molecular weight of 362.28 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol is sourced from PubChem (CID 107592126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).