1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene

C14H17BrClF3O — CID 66043122

IUPAC1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene
SMILESFC(F)(F)COCCCC(CBr)Cc1cccc(Cl)c1
InChIInChI=1S/C14H17BrClF3O/c15-9-12(4-2-6-20-10-14(17,18)19)7-11-3-1-5-13(16)8-11/h1,3,5,8,12H,2,4,6-7,9-10H2
InChIKeyWBCMKLSXNTYGMD-UHFFFAOYSA-N
MW373.64 g/mol
LogP5.25
Rot. Bonds8

About 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene

1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene (PubChem CID 66043122) has the molecular formula C14H17BrClF3O and a molecular weight of 373.64 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene
PubChem CID66043122
Molecular FormulaC14H17BrClF3O
Molecular Weight373.64 g/mol
Exact Mass372.01
IUPAC Name1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene
SMILESFC(F)(F)COCCCC(CBr)Cc1cccc(Cl)c1
InChIInChI=1S/C14H17BrClF3O/c15-9-12(4-2-6-20-10-14(17,18)19)7-11-3-1-5-13(16)8-11/h1,3,5,8,12H,2,4,6-7,9-10H2
InChIKeyWBCMKLSXNTYGMD-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene 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

2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62528398
1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
CID 66040719
2-[(3-fluorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-ol
CID 66058858
1-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522
2-[(3-methoxyphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62530806
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene
CID 79446848
N-[2-[(3-chlorophenyl)methyl]-3-(2,2,2-trifluoroethoxy)propyl]cyclopropanamine
CID 106705939
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-3-methylbenzene
CID 66048783
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
1-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine
CID 62601816
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
CID 66042525

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene (CID 66043122) is 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene is FC(F)(F)COCCCC(CBr)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene?
The InChIKey is WBCMKLSXNTYGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClF3O/c15-9-12(4-2-6-20-10-14(17,18)19)7-11-3-1-5-13(16)8-11/h1,3,5,8,12H,2,4,6-7,9-10H2.
What are the key properties of 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene?
1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene has a molecular weight of 373.64 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene is sourced from PubChem (CID 66043122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).