1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane

C16H20BrF3S — CID 65010069

IUPAC1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane
SMILESFC(F)(F)c1cccc(SCC2(CBr)CCCCCC2)c1
InChIInChI=1S/C16H20BrF3S/c17-11-15(8-3-1-2-4-9-15)12-21-14-7-5-6-13(10-14)16(18,19)20/h5-7,10H,1-4,8-9,11-12H2
InChIKeyKIHIPLGIMSUACO-UHFFFAOYSA-N
MW381.30 g/mol
LogP6.53
Rot. Bonds4

About 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane

1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane (PubChem CID 65010069) has the molecular formula C16H20BrF3S and a molecular weight of 381.30 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane
PubChem CID65010069
Molecular FormulaC16H20BrF3S
Molecular Weight381.30 g/mol
Exact Mass380.04
IUPAC Name1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane
SMILESFC(F)(F)c1cccc(SCC2(CBr)CCCCCC2)c1
InChIInChI=1S/C16H20BrF3S/c17-11-15(8-3-1-2-4-9-15)12-21-14-7-5-6-13(10-14)16(18,19)20/h5-7,10H,1-4,8-9,11-12H2
InChIKeyKIHIPLGIMSUACO-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
CID 43624662
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene
CID 66050201
1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
CID 105343453
1-[[1-(chloromethyl)cyclopentyl]methyl]-3-(trifluoromethyl)benzene
CID 66034453
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-amine
CID 62621040
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
CID 170424534
1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene
CID 65011950
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
CID 65389527
1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]tetrasulfanyl]benzene
CID 54043851
N-[[1-[[3-(trifluoromethyl)phenyl]methyl]cyclopentyl]methyl]cyclopropanamine
CID 62723191

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane (CID 65010069) is 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane is FC(F)(F)c1cccc(SCC2(CBr)CCCCCC2)c1.
What is the InChIKey of 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane?
The InChIKey is KIHIPLGIMSUACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3S/c17-11-15(8-3-1-2-4-9-15)12-21-14-7-5-6-13(10-14)16(18,19)20/h5-7,10H,1-4,8-9,11-12H2.
What are the key properties of 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane?
1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane has a molecular weight of 381.30 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane is sourced from PubChem (CID 65010069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).