4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol

C14H19BrFNO — CID 65153879

IUPAC4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol
SMILESCN1CCCC(O)(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C14H19BrFNO/c1-17-7-2-5-14(18,6-8-17)10-11-3-4-12(16)9-13(11)15/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyICSYHKZGLUUVPD-UHFFFAOYSA-N
MW316.21 g/mol
LogP2.98
Rot. Bonds2

About 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol

4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol (PubChem CID 65153879) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol
PubChem CID65153879
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol
SMILESCN1CCCC(O)(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C14H19BrFNO/c1-17-7-2-5-14(18,6-8-17)10-11-3-4-12(16)9-13(11)15/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyICSYHKZGLUUVPD-UHFFFAOYSA-N
XLogP2.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol
CID 114852273
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 65151801
4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol
CID 65153990
3-[(2-bromo-4-fluorophenyl)methyl]piperidin-3-ol
CID 65145893
4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol
CID 65149577
4-[(2-chlorophenyl)methyl]-1-methylazepan-4-ol
CID 65075284
4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol
CID 65074970
1-[(2-bromo-5-fluorophenyl)methyl]cyclopropan-1-ol
CID 117364001
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
3-[(4-chloro-2-fluorophenyl)methyl]-1-methylpiperidin-3-ol
CID 114852550
4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol
CID 65149365
1-[(2-bromo-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 65147475

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol (CID 65153879) is 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol is CN1CCCC(O)(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol?
The InChIKey is ICSYHKZGLUUVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-17-7-2-5-14(18,6-8-17)10-11-3-4-12(16)9-13(11)15/h3-4,9,18H,2,5-8,10H2,1H3.
What are the key properties of 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol?
4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol has a molecular weight of 316.21 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol is sourced from PubChem (CID 65153879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).