1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol

C12H17BrFNO2 — CID 60897126

IUPAC1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNc1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO2/c1-8(2)17-7-10(16)6-15-12-4-3-9(13)5-11(12)14/h3-5,8,10,15-16H,6-7H2,1-2H3
InChIKeyTWZUJEHQIZTVIX-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.79
Rot. Bonds6

About 1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol

1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol (PubChem CID 60897126) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol
PubChem CID60897126
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNc1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO2/c1-8(2)17-7-10(16)6-15-12-4-3-9(13)5-11(12)14/h3-5,8,10,15-16H,6-7H2,1-2H3
InChIKeyTWZUJEHQIZTVIX-UHFFFAOYSA-N
XLogP2.79
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-fluoroanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60897310
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
1-[(6-bromonaphthalen-2-yl)amino]-3-propan-2-yloxypropan-2-ol
CID 81260100
1-(3-bromoanilino)-3-propan-2-yloxypropan-2-ol
CID 60898175
1-(2,4-dibromoanilino)-3-(2-methylpropoxy)propan-2-ol
CID 54953370
1-propan-2-yloxy-3-(2,4,6-tribromoanilino)propan-2-ol
CID 60900042
4-bromo-2-fluoro-N-(2-methylpentyl)aniline
CID 43102033
1-(2,5-dimethylanilino)-3-propan-2-yloxypropan-2-ol
CID 60899958
1-(5-bromo-2-fluoroanilino)-3-(4-bromophenoxy)propan-2-ol
CID 63488376
4-bromo-N-(3,3-diethoxypropyl)-2-fluoroaniline
CID 81093558
(2R)-1-(5-bromo-2-fluoroanilino)propan-2-ol
CID 93345470
1-(2-iodoanilino)-3-propan-2-yloxypropan-2-ol
CID 60902154

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol (CID 60897126) is 1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CNc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol?
The InChIKey is TWZUJEHQIZTVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-8(2)17-7-10(16)6-15-12-4-3-9(13)5-11(12)14/h3-5,8,10,15-16H,6-7H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol?
1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol has a molecular weight of 306.18 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoroanilino)-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 60897126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).