1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol

C13H17BrFNO — CID 121280946

IUPAC1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol
SMILESNC(c1cccc(Br)c1)C1(O)CCC(F)CC1
InChIInChI=1S/C13H17BrFNO/c14-10-3-1-2-9(8-10)12(16)13(17)6-4-11(15)5-7-13/h1-3,8,11-12,17H,4-7,16H2
InChIKeyWKOKANNBHBFJKQ-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.09
Rot. Bonds2

About 1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol

1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol (PubChem CID 121280946) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol.

Molecular Properties

Compound Name1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol
PubChem CID121280946
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol
SMILESNC(c1cccc(Br)c1)C1(O)CCC(F)CC1
InChIInChI=1S/C13H17BrFNO/c14-10-3-1-2-9(8-10)12(16)13(17)6-4-11(15)5-7-13/h1-3,8,11-12,17H,4-7,16H2
InChIKeyWKOKANNBHBFJKQ-UHFFFAOYSA-N
XLogP3.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol?
The IUPAC name of 1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol (CID 121280946) is 1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol.
What is the SMILES notation for 1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol?
The canonical SMILES for 1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol is NC(c1cccc(Br)c1)C1(O)CCC(F)CC1.
What is the InChIKey of 1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol?
The InChIKey is WKOKANNBHBFJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c14-10-3-1-2-9(8-10)12(16)13(17)6-4-11(15)5-7-13/h1-3,8,11-12,17H,4-7,16H2.
What are the key properties of 1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol?
1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol has a molecular weight of 302.19 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol is sourced from PubChem (CID 121280946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).