2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine

C14H18BrF2NO — CID 106264576

IUPAC2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine
SMILESNC1CCCCCC1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H18BrF2NO/c15-10-6-7-11(16)9(14(10)17)8-19-13-5-3-1-2-4-12(13)18/h6-7,12-13H,1-5,8,18H2
InChIKeyPGIAOSJNKXZRNO-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.90
Rot. Bonds3

About 2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine

2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine (PubChem CID 106264576) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine
PubChem CID106264576
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine
SMILESNC1CCCCCC1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H18BrF2NO/c15-10-6-7-11(16)9(14(10)17)8-19-13-5-3-1-2-4-12(13)18/h6-7,12-13H,1-5,8,18H2
InChIKeyPGIAOSJNKXZRNO-UHFFFAOYSA-N
XLogP3.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(cyclopentyloxymethyl)-2,4-difluorobenzene
CID 106269710
1-bromo-3-(cyclobutyloxymethyl)-2,4-difluorobenzene
CID 106269971
2-[(2-bromophenyl)methoxy]cycloheptan-1-amine
CID 82831822
1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene
CID 106269828
3-[(3-bromo-2,6-difluorophenyl)methoxy]-4-methylpiperidine
CID 106264583
4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 106262887
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
2-[(3-fluorophenyl)methoxy]cycloheptan-1-amine
CID 113395242
(1S)-2-[(4-bromophenyl)methoxy]cyclopentan-1-amine
CID 126675394
4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106265494
(1R)-5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-amine
CID 106263043
[4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride
CID 70122902

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine (CID 106264576) is 2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine is NC1CCCCCC1OCc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine?
The InChIKey is PGIAOSJNKXZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c15-10-6-7-11(16)9(14(10)17)8-19-13-5-3-1-2-4-12(13)18/h6-7,12-13H,1-5,8,18H2.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine?
2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine has a molecular weight of 334.20 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine is sourced from PubChem (CID 106264576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).