1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol

C15H19BrF3NO — CID 65490239

IUPAC1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2cc(Br)cc(C(F)(F)F)c2)CCCCCC1
InChIInChI=1S/C15H19BrF3NO/c16-12-7-11(15(17,18)19)8-13(9-12)20-10-14(21)5-3-1-2-4-6-14/h7-9,20-21H,1-6,10H2
InChIKeyLCWDPVCOBNNESX-UHFFFAOYSA-N
MW366.22 g/mol
LogP4.97
Rot. Bonds3

About 1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol

1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol (PubChem CID 65490239) has the molecular formula C15H19BrF3NO and a molecular weight of 366.22 g/mol. Its IUPAC name is 1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol
PubChem CID65490239
Molecular FormulaC15H19BrF3NO
Molecular Weight366.22 g/mol
Exact Mass365.06
IUPAC Name1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2cc(Br)cc(C(F)(F)F)c2)CCCCCC1
InChIInChI=1S/C15H19BrF3NO/c16-12-7-11(15(17,18)19)8-13(9-12)20-10-14(21)5-3-1-2-4-6-14/h7-9,20-21H,1-6,10H2
InChIKeyLCWDPVCOBNNESX-UHFFFAOYSA-N
XLogP4.97
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol (CID 65490239) is 1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol is OC1(CNc2cc(Br)cc(C(F)(F)F)c2)CCCCCC1.
What is the InChIKey of 1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol?
The InChIKey is LCWDPVCOBNNESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO/c16-12-7-11(15(17,18)19)8-13(9-12)20-10-14(21)5-3-1-2-4-6-14/h7-9,20-21H,1-6,10H2.
What are the key properties of 1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol?
1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol has a molecular weight of 366.22 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 65490239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).