6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol

C14H18FNO3 — CID 117421572

IUPAC6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol
SMILESNCC1(c2cc3c(c(F)c2O)OCO3)CCCCC1
InChIInChI=1S/C14H18FNO3/c15-11-12(17)9(6-10-13(11)19-8-18-10)14(7-16)4-2-1-3-5-14/h6,17H,1-5,7-8,16H2
InChIKeyGMKJYUXKSFSAPR-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.42
Rot. Bonds2

About 6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol

6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol (PubChem CID 117421572) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol
PubChem CID117421572
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol
SMILESNCC1(c2cc3c(c(F)c2O)OCO3)CCCCC1
InChIInChI=1S/C14H18FNO3/c15-11-12(17)9(6-10-13(11)19-8-18-10)14(7-16)4-2-1-3-5-14/h6,17H,1-5,7-8,16H2
InChIKeyGMKJYUXKSFSAPR-UHFFFAOYSA-N
XLogP2.42
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117451462
[1-(4-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117346782
[1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]cyclopentyl]methanamine
CID 117426300
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496965
7-[1-(aminomethyl)cyclopentyl]-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117456191
[1-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496963
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
[1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117452651
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545
[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117387232
6-[1-(aminomethyl)cyclopropyl]-1,3-benzodioxol-5-ol
CID 117295658
[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117497241

Frequently Asked Questions

What is the IUPAC name of 6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol (CID 117421572) is 6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol is NCC1(c2cc3c(c(F)c2O)OCO3)CCCCC1.
What is the InChIKey of 6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol?
The InChIKey is GMKJYUXKSFSAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c15-11-12(17)9(6-10-13(11)19-8-18-10)14(7-16)4-2-1-3-5-14/h6,17H,1-5,7-8,16H2.
What are the key properties of 6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol?
6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol has a molecular weight of 267.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117421572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).