2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol

C12H14BrF2NO — CID 171257846

IUPAC2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol
SMILESN[C@@H](c1c(O)c(Br)cc(F)c1F)C1CCCC1
InChIInChI=1S/C12H14BrF2NO/c13-7-5-8(14)10(15)9(12(7)17)11(16)6-3-1-2-4-6/h5-6,11,17H,1-4,16H2/t11-/m1/s1
InChIKeyDUTQOKLHQHBZJI-LLVKDONJSA-N
MW306.15 g/mol
LogP3.62
Rot. Bonds2

About 2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol

2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol (PubChem CID 171257846) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol.

Molecular Properties

Compound Name2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol
PubChem CID171257846
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol
SMILESN[C@@H](c1c(O)c(Br)cc(F)c1F)C1CCCC1
InChIInChI=1S/C12H14BrF2NO/c13-7-5-8(14)10(15)9(12(7)17)11(16)6-3-1-2-4-6/h5-6,11,17H,1-4,16H2/t11-/m1/s1
InChIKeyDUTQOKLHQHBZJI-LLVKDONJSA-N
XLogP3.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171257853
(S)-cyclohexyl-(2,3,5,6-tetrafluorophenyl)methanamine
CID 171230086
2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
CID 131500799
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride
CID 171257718
(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethanamine
CID 131561213
(R)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171206717
(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
CID 66513152
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
CID 131256767
(S)-cyclohexyl-(2,4,6-trifluorophenyl)methanamine
CID 28501633
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol?
The IUPAC name of 2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol (CID 171257846) is 2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol.
What is the SMILES notation for 2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol?
The canonical SMILES for 2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol is N[C@@H](c1c(O)c(Br)cc(F)c1F)C1CCCC1.
What is the InChIKey of 2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol?
The InChIKey is DUTQOKLHQHBZJI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c13-7-5-8(14)10(15)9(12(7)17)11(16)6-3-1-2-4-6/h5-6,11,17H,1-4,16H2/t11-/m1/s1.
What are the key properties of 2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol?
2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol has a molecular weight of 306.15 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol is sourced from PubChem (CID 171257846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).