3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride

C14H18ClFN2O — CID 171257762

IUPAC3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(F)c(O)c([C@H](N)C2CCCCC2)c1
InChIInChI=1S/C14H17FN2O.ClH/c15-12-7-9(8-16)6-11(14(12)18)13(17)10-4-2-1-3-5-10;/h6-7,10,13,18H,1-5,17H2;1H/t13-;/m1./s1
InChIKeyMZIXCZSMMNKENO-BTQNPOSSSA-N
MW284.76 g/mol
LogP3.40
Rot. Bonds2

About 3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride

3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride (PubChem CID 171257762) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
PubChem CID171257762
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(F)c(O)c([C@H](N)C2CCCCC2)c1
InChIInChI=1S/C14H17FN2O.ClH/c15-12-7-9(8-16)6-11(14(12)18)13(17)10-4-2-1-3-5-10;/h6-7,10,13,18H,1-5,17H2;1H/t13-;/m1./s1
InChIKeyMZIXCZSMMNKENO-BTQNPOSSSA-N
XLogP3.40
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254416
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
CID 171255942
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171298812
3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433
3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131336404
2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171253387
3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257777

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride (CID 171257762) is 3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1cc(F)c(O)c([C@H](N)C2CCCCC2)c1.
What is the InChIKey of 3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
The InChIKey is MZIXCZSMMNKENO-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H17FN2O.ClH/c15-12-7-9(8-16)6-11(14(12)18)13(17)10-4-2-1-3-5-10;/h6-7,10,13,18H,1-5,17H2;1H/t13-;/m1./s1.
What are the key properties of 3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride has a molecular weight of 284.76 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171257762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).