1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol

C14H19BrFNO — CID 54938916

IUPAC1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol
SMILESOC1(CNc2cc(Br)ccc2F)CCCCCC1
InChIInChI=1S/C14H19BrFNO/c15-11-5-6-12(16)13(9-11)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10H2
InChIKeyRPQWMMJIUIARHP-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.09
Rot. Bonds3

About 1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol

1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol (PubChem CID 54938916) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol
PubChem CID54938916
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol
SMILESOC1(CNc2cc(Br)ccc2F)CCCCCC1
InChIInChI=1S/C14H19BrFNO/c15-11-5-6-12(16)13(9-11)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10H2
InChIKeyRPQWMMJIUIARHP-UHFFFAOYSA-N
XLogP4.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol (CID 54938916) is 1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol is OC1(CNc2cc(Br)ccc2F)CCCCCC1.
What is the InChIKey of 1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol?
The InChIKey is RPQWMMJIUIARHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c15-11-5-6-12(16)13(9-11)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10H2.
What are the key properties of 1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol?
1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol has a molecular weight of 316.21 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluoroanilino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 54938916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).