N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine

C14H17BrClF2NO — CID 43691044

IUPACN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NC1CCCCCC1
InChIInChI=1S/C14H17BrClF2NO/c15-11-7-9(16)8-12(13(11)20-14(17)18)19-10-5-3-1-2-4-6-10/h7-8,10,14,19H,1-6H2
InChIKeyVRIUXGQRRXGMFE-UHFFFAOYSA-N
MW368.65 g/mol
LogP5.84
Rot. Bonds4

About N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine

N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine (PubChem CID 43691044) has the molecular formula C14H17BrClF2NO and a molecular weight of 368.65 g/mol. Its IUPAC name is N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine.

Molecular Properties

Compound NameN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine
PubChem CID43691044
Molecular FormulaC14H17BrClF2NO
Molecular Weight368.65 g/mol
Exact Mass367.02
IUPAC NameN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NC1CCCCCC1
InChIInChI=1S/C14H17BrClF2NO/c15-11-7-9(16)8-12(13(11)20-14(17)18)19-10-5-3-1-2-4-6-10/h7-8,10,14,19H,1-6H2
InChIKeyVRIUXGQRRXGMFE-UHFFFAOYSA-N
XLogP5.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine?
The IUPAC name of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine (CID 43691044) is N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine.
What is the SMILES notation for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine?
The canonical SMILES for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine is FC(F)Oc1c(Br)cc(Cl)cc1NC1CCCCCC1.
What is the InChIKey of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine?
The InChIKey is VRIUXGQRRXGMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClF2NO/c15-11-7-9(16)8-12(13(11)20-14(17)18)19-10-5-3-1-2-4-6-10/h7-8,10,14,19H,1-6H2.
What are the key properties of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine?
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine has a molecular weight of 368.65 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine is sourced from PubChem (CID 43691044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).